1-[(2R,3R,4R,5S)-3-acetyloxy-4-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid;tetrakis(carbon dioxide);propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C224H305N24O80P9+4 — CID 157417242

IUPAC1-[(2R,3R,4R,5S)-3-acetyloxy-4-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid;tetrakis(carbon dioxide);propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC=C[C@@H]1[C@H](C=C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1N1C=CCC(C(=O)O)=C1.C=C[C@@H]1[C@H](C=C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1N1C=CCC(C(N)=O)=C1.C=C[C@@H]1[C@H](C=C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1[n+]1cccc(C(=O)O)c1.C=C[C@@H]1[C@H](C=C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1[n+]1cccc(C(N)=O)c1.CC(=O)O[C@@H]1[C@H](C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1N1C=CCC(C(=O)O)=C1.CC(=O)O[C@@H]1[C@H](C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1N1C=CCC(C(N)=O)=C1.CC(=O)O[C@@H]1[C@H](C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1[n+]1cccc(C(N)=O)c1.CC(C)NP(=O)(NC(C)C)OC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](O)[C@@H]1O.CC(C)NP(=O)(NC(C)C)OC[C@H]1O[C@@H]([n+]2cccc(C(=O)O)c2)[C@H](O)[C@@H]1O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C27H36N3O7P.C27H34N3O7P.C27H35N2O8P.C27H33N2O8P.C26H36N3O9P.C26H34N3O9P.C26H35N2O10P.C17H30N3O7P.C17H28N3O7P.4CO2/c2*1-6-22-23(7-2)26(30-15-11-12-20(16-30)25(28)31)36-24(22)17-34-38(33,37-21-13-9-8-10-14-21)29-19(5)27(32)35-18(3)4;2*1-6-22-23(7-2)25(29-15-11-12-20(16-29)26(30)31)36-24(22)17-34-38(33,37-21-13-9-8-10-14-21)28-19(5)27(32)35-18(3)4;2*1-16(2)35-26(32)18(4)28-39(33,38-21-11-7-6-8-12-21)34-15-22-17(3)23(36-19(5)30)25(37-22)29-13-9-10-20(14-29)24(27)31;1-16(2)35-26(32)18(4)27-39(33,38-21-11-7-6-8-12-21)34-15-22-17(3)23(36-19(5)29)24(37-22)28-13-9-10-20(14-28)25(30)31;2*1-10(2)18-28(25,19-11(3)4)26-9-13-14(21)15(22)16(27-13)20-7-5-6-12(8-20)17(23)24;4*2-1-3/h6-11,13-16,18-19,22-24,26H,1-2,12,17H2,3-5H3,(H2,28,31)(H,29,33);6-16,18-19,22-24,26H,1-2,17H2,3-5H3,(H2-,28,29,31,33);6-11,13-16,18-19,22-25H,1-2,12,17H2,3-5H3,(H,28,33)(H,30,31);6-16,18-19,22-25H,1-2,17H2,3-5H3,(H-,28,30,31,33);6-9,11-14,16-18,22-23,25H,10,15H2,1-5H3,(H2,27,31)(H,28,33);6-14,16-18,22-23,25H,15H2,1-5H3,(H2-,27,28,31,33);6-9,11-14,16-18,22-24H,10,15H2,1-5H3,(H,27,33)(H,30,31);5,7-8,10-11,13-16,21-22H,6,9H2,1-4H3,(H,23,24)(H2,18,19,25);5-8,10-11,13-16,21-22H,9H2,1-4H3,(H2-,18,19,23,24,25);;;;/p+4/t2*19-,22-,23+,24+,26+,38?;2*19-,22-,23+,24+,25+,38?;2*17-,18+,22-,23-,25-,39?;17-,18+,22-,23-,24-,39?;2*13-,14-,15-,16-;;;;/m000011111..../s1
InChIKeyBOZOIQIJMXUTTJ-PDOSGQQVSA-R
MW4892.76 g/mol
LogP24.78
Rot. Bonds106

About 1-[(2R,3R,4R,5S)-3-acetyloxy-4-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid;tetrakis(carbon dioxide);propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

1-[(2R,3R,4R,5S)-3-acetyloxy-4-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid;tetrakis(carbon dioxide);propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 157417242) has the molecular formula C224H305N24O80P9+4 and a molecular weight of 4892.76 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S)-3-acetyloxy-4-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid;tetrakis(carbon dioxide);propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S)-3-acetyloxy-4-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid;tetrakis(carbon dioxide);propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID157417242
Molecular FormulaC224H305N24O80P9+4
Molecular Weight4892.76 g/mol
Exact Mass4889.82
IUPAC Name1-[(2R,3R,4R,5S)-3-acetyloxy-4-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid;tetrakis(carbon dioxide);propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC=C[C@@H]1[C@H](C=C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1N1C=CCC(C(=O)O)=C1.C=C[C@@H]1[C@H](C=C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1N1C=CCC(C(N)=O)=C1.C=C[C@@H]1[C@H](C=C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1[n+]1cccc(C(=O)O)c1.C=C[C@@H]1[C@H](C=C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1[n+]1cccc(C(N)=O)c1.CC(=O)O[C@@H]1[C@H](C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1N1C=CCC(C(=O)O)=C1.CC(=O)O[C@@H]1[C@H](C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1N1C=CCC(C(N)=O)=C1.CC(=O)O[C@@H]1[C@H](C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1[n+]1cccc(C(N)=O)c1.CC(C)NP(=O)(NC(C)C)OC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](O)[C@@H]1O.CC(C)NP(=O)(NC(C)C)OC[C@H]1O[C@@H]([n+]2cccc(C(=O)O)c2)[C@H](O)[C@@H]1O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C27H36N3O7P.C27H34N3O7P.C27H35N2O8P.C27H33N2O8P.C26H36N3O9P.C26H34N3O9P.C26H35N2O10P.C17H30N3O7P.C17H28N3O7P.4CO2/c2*1-6-22-23(7-2)26(30-15-11-12-20(16-30)25(28)31)36-24(22)17-34-38(33,37-21-13-9-8-10-14-21)29-19(5)27(32)35-18(3)4;2*1-6-22-23(7-2)25(29-15-11-12-20(16-29)26(30)31)36-24(22)17-34-38(33,37-21-13-9-8-10-14-21)28-19(5)27(32)35-18(3)4;2*1-16(2)35-26(32)18(4)28-39(33,38-21-11-7-6-8-12-21)34-15-22-17(3)23(36-19(5)30)25(37-22)29-13-9-10-20(14-29)24(27)31;1-16(2)35-26(32)18(4)27-39(33,38-21-11-7-6-8-12-21)34-15-22-17(3)23(36-19(5)29)24(37-22)28-13-9-10-20(14-28)25(30)31;2*1-10(2)18-28(25,19-11(3)4)26-9-13-14(21)15(22)16(27-13)20-7-5-6-12(8-20)17(23)24;4*2-1-3/h6-11,13-16,18-19,22-24,26H,1-2,12,17H2,3-5H3,(H2,28,31)(H,29,33);6-16,18-19,22-24,26H,1-2,17H2,3-5H3,(H2-,28,29,31,33);6-11,13-16,18-19,22-25H,1-2,12,17H2,3-5H3,(H,28,33)(H,30,31);6-16,18-19,22-25H,1-2,17H2,3-5H3,(H-,28,30,31,33);6-9,11-14,16-18,22-23,25H,10,15H2,1-5H3,(H2,27,31)(H,28,33);6-14,16-18,22-23,25H,15H2,1-5H3,(H2-,27,28,31,33);6-9,11-14,16-18,22-24H,10,15H2,1-5H3,(H,27,33)(H,30,31);5,7-8,10-11,13-16,21-22H,6,9H2,1-4H3,(H,23,24)(H2,18,19,25);5-8,10-11,13-16,21-22H,9H2,1-4H3,(H2-,18,19,23,24,25);;;;/p+4/t2*19-,22-,23+,24+,26+,38?;2*19-,22-,23+,24+,25+,38?;2*17-,18+,22-,23-,25-,39?;17-,18+,22-,23-,24-,39?;2*13-,14-,15-,16-;;;;/m000011111..../s1
InChIKeyBOZOIQIJMXUTTJ-PDOSGQQVSA-R
XLogP24.78
TPSA1387.77 Ų
H-Bond Donors24
H-Bond Acceptors80
Rotatable Bonds106
Heavy Atoms337
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004892.76
LogP ≤ 524.78
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1080

Analyze 1-[(2R,3R,4R,5S)-3-acetyloxy-4-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid;tetrakis(carbon dioxide);propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

1-[(2R,3R,4R,5S)-3-acetyloxy-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-bis(ethenyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-bis(ethenyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;[(2R,3R,4R,5S)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-2-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-3-yl] acetate;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxamide;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxamide;hexadecakis(carbon dioxide)
CID 161258668
1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;[(2R,3R,4R,5R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(3-carbamoyl-4H-pyridin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;methyl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 163982086
propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 157417247
methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158349177
4-[[(2S,3R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-4-oxobutanoic acid;4-O-[[(2S,3R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate;1-O-[[(2S,3R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methyl] 4-O-pentan-3-yl butanedioate;4-[[(2S,3R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-4-oxobutanoic acid;4-O-[[(2S,3R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate;1-[(2R,4R,5S)-3-acetyloxy-5-(3-carboxypropanoyloxymethyl)-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,4R,5S)-3-acetyloxy-5-(3-carboxypropanoyloxymethyl)-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,4R,5S)-3-acetyloxy-5-[(4-methoxy-4-oxobutanoyl)oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,4R,5S)-3-acetyloxy-5-[(4-methoxy-4-oxobutanoyl)oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,4R,5S)-3-acetyloxy-4-methyl-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,4R,5S)-3-acetyloxy-4-methyl-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl butanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl butanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 158730564
(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-3-hydroxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 163707253
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate chloride
CID 138470194
propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 130187461
2,2-dimethylpropyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane
CID 158554173
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 170106535
methyl 2-[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;trifluoromethanesulfonate
CID 138470204
2,2-dimethylpropyl 2-[[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126555051

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S)-3-acetyloxy-4-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid;tetrakis(carbon dioxide);propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 1-[(2R,3R,4R,5S)-3-acetyloxy-4-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid;tetrakis(carbon dioxide);propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 157417242) is 1-[(2R,3R,4R,5S)-3-acetyloxy-4-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid;tetrakis(carbon dioxide);propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 1-[(2R,3R,4R,5S)-3-acetyloxy-4-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid;tetrakis(carbon dioxide);propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 1-[(2R,3R,4R,5S)-3-acetyloxy-4-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid;tetrakis(carbon dioxide);propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C[C@@H]1[C@H](C=C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1N1C=CCC(C(=O)O)=C1.C=C[C@@H]1[C@H](C=C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1N1C=CCC(C(N)=O)=C1.C=C[C@@H]1[C@H](C=C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1[n+]1cccc(C(=O)O)c1.C=C[C@@H]1[C@H](C=C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1[n+]1cccc(C(N)=O)c1.CC(=O)O[C@@H]1[C@H](C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1N1C=CCC(C(=O)O)=C1.CC(=O)O[C@@H]1[C@H](C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1N1C=CCC(C(N)=O)=C1.CC(=O)O[C@@H]1[C@H](C)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1[n+]1cccc(C(N)=O)c1.CC(C)NP(=O)(NC(C)C)OC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](O)[C@@H]1O.CC(C)NP(=O)(NC(C)C)OC[C@H]1O[C@@H]([n+]2cccc(C(=O)O)c2)[C@H](O)[C@@H]1O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 1-[(2R,3R,4R,5S)-3-acetyloxy-4-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid;tetrakis(carbon dioxide);propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is BOZOIQIJMXUTTJ-PDOSGQQVSA-R. The full InChI is InChI=1S/C27H36N3O7P.C27H34N3O7P.C27H35N2O8P.C27H33N2O8P.C26H36N3O9P.C26H34N3O9P.C26H35N2O10P.C17H30N3O7P.C17H28N3O7P.4CO2/c2*1-6-22-23(7-2)26(30-15-11-12-20(16-30)25(28)31)36-24(22)17-34-38(33,37-21-13-9-8-10-14-21)29-19(5)27(32)35-18(3)4;2*1-6-22-23(7-2)25(29-15-11-12-20(16-29)26(30)31)36-24(22)17-34-38(33,37-21-13-9-8-10-14-21)28-19(5)27(32)35-18(3)4;2*1-16(2)35-26(32)18(4)28-39(33,38-21-11-7-6-8-12-21)34-15-22-17(3)23(36-19(5)30)25(37-22)29-13-9-10-20(14-29)24(27)31;1-16(2)35-26(32)18(4)27-39(33,38-21-11-7-6-8-12-21)34-15-22-17(3)23(36-19(5)29)24(37-22)28-13-9-10-20(14-28)25(30)31;2*1-10(2)18-28(25,19-11(3)4)26-9-13-14(21)15(22)16(27-13)20-7-5-6-12(8-20)17(23)24;4*2-1-3/h6-11,13-16,18-19,22-24,26H,1-2,12,17H2,3-5H3,(H2,28,31)(H,29,33);6-16,18-19,22-24,26H,1-2,17H2,3-5H3,(H2-,28,29,31,33);6-11,13-16,18-19,22-25H,1-2,12,17H2,3-5H3,(H,28,33)(H,30,31);6-16,18-19,22-25H,1-2,17H2,3-5H3,(H-,28,30,31,33);6-9,11-14,16-18,22-23,25H,10,15H2,1-5H3,(H2,27,31)(H,28,33);6-14,16-18,22-23,25H,15H2,1-5H3,(H2-,27,28,31,33);6-9,11-14,16-18,22-24H,10,15H2,1-5H3,(H,27,33)(H,30,31);5,7-8,10-11,13-16,21-22H,6,9H2,1-4H3,(H,23,24)(H2,18,19,25);5-8,10-11,13-16,21-22H,9H2,1-4H3,(H2-,18,19,23,24,25);;;;/p+4/t2*19-,22-,23+,24+,26+,38?;2*19-,22-,23+,24+,25+,38?;2*17-,18+,22-,23-,25-,39?;17-,18+,22-,23-,24-,39?;2*13-,14-,15-,16-;;;;/m000011111..../s1.
What are the key properties of 1-[(2R,3R,4R,5S)-3-acetyloxy-4-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid;tetrakis(carbon dioxide);propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
1-[(2R,3R,4R,5S)-3-acetyloxy-4-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid;tetrakis(carbon dioxide);propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 4892.76 g/mol, XLogP of 24.78, 106 rotatable bonds, 24 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S)-3-acetyloxy-4-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5S)-3,4-bis(ethenyl)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-5-[bis(propan-2-ylamino)phosphoryloxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid;tetrakis(carbon dioxide);propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 157417242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).