[(5S)-5-[[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium;[(5S)-2,6-dioxo-6-propan-2-yloxy-5-[[4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;[(5S)-6-ethoxy-2,6-dioxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;ethyl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-6-diazo-2-[[4-[(2R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-5-oxohexanoate

C156H206N20O65P+3 — CID 159106493

IUPAC[(5S)-5-[[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium;[(5S)-2,6-dioxo-6-propan-2-yloxy-5-[[4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;[(5S)-6-ethoxy-2,6-dioxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;ethyl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-6-diazo-2-[[4-[(2R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-5-oxohexanoate
SMILESC=[N+]=CC(=O)CC[C@H](NC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc1)C(=O)OC(C)C.C=[N+]=CC(=O)CC[C@H](NC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCC.CC(=O)OC[C@H]1O[C@H](Oc2ccc(COC(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C)cc2)[C@H](OC(C)=O)[C@@H](C)[C@H]1OC(C)=O.CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=N)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)C[C@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OCc1ccc(O[C@@H]2C[C@@H](C)[C@@H](O)[C@@H](CO)O2)cc1.CCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OCc1ccc(O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](C)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C30H39N3O13.C29H37N3O13.C26H32N7O8P.C24H33N3O9.C24H32N2O11.C23H30N2O11/c1-16(2)42-28(38)24(12-9-22(37)13-32-31)33-30(39)41-14-21-7-10-23(11-8-21)45-29-27(44-20(6)36)17(3)26(43-19(5)35)25(46-29)15-40-18(4)34;1-6-39-27(37)23(12-9-21(36)13-31-30)32-29(38)41-14-20-7-10-22(11-8-20)44-28-26(43-19(5)35)16(2)25(42-18(4)34)24(45-28)15-40-17(3)33;1-16(2)39-26(36)20(9-8-17(34)13-31-28)32-42(37,41-18-6-4-3-5-7-18)38-14-22-21(35)12-23(40-22)33-15-30-24-19(27)10-11-29-25(24)33;1-14(2)34-23(31)19(9-6-17(29)11-26-25)27-24(32)33-13-16-4-7-18(8-5-16)35-21-10-15(3)22(30)20(12-28)36-21;1-13(2)35-22(32)17(9-6-15(28)10-25-3)26-24(33)34-12-14-4-7-16(8-5-14)36-23-21(31)20(30)19(29)18(11-27)37-23;1-3-33-21(31)16(9-6-14(27)10-24-2)25-23(32)34-12-13-4-7-15(8-5-13)35-22-20(30)19(29)18(28)17(11-26)36-22/h7-8,10-11,13,16-17,24-27,29H,9,12,14-15H2,1-6H3,(H,33,39);7-8,10-11,13,16,23-26,28H,6,9,12,14-15H2,1-5H3,(H,32,38);3-7,10-11,13,15-16,20-23,27,35H,8-9,12,14H2,1-2H3,(H2-,28,32,34,37);4-5,7-8,11,14-15,19-22,28,30H,6,9-10,12-13H2,1-3H3,(H,27,32);4-5,7-8,10,13,17-21,23,27,29-31H,3,6,9,11-12H2,1-2H3;4-5,7-8,10,16-20,22,26,28-30H,2-3,6,9,11-12H2,1H3/p+3/t17-,24-,25+,26+,27+,29-;16-,23-,24+,25+,26+,28-;20-,21+,22+,23+,42?;15-,19+,20-,21+,22-;17-,18+,19+,20-,21?,23+;16-,17+,18+,19-,20+,22+/m000100/s1
InChIKeyKDYKJEOVJZYWTA-VZBYEAHVSA-Q
MW3432.41 g/mol
LogP4.32
Rot. Bonds80

About [(5S)-5-[[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium;[(5S)-2,6-dioxo-6-propan-2-yloxy-5-[[4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;[(5S)-6-ethoxy-2,6-dioxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;ethyl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-6-diazo-2-[[4-[(2R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-5-oxohexanoate

[(5S)-5-[[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium;[(5S)-2,6-dioxo-6-propan-2-yloxy-5-[[4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;[(5S)-6-ethoxy-2,6-dioxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;ethyl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-6-diazo-2-[[4-[(2R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-5-oxohexanoate (PubChem CID 159106493) has the molecular formula C156H206N20O65P+3 and a molecular weight of 3432.41 g/mol. Its IUPAC name is [(5S)-5-[[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium;[(5S)-2,6-dioxo-6-propan-2-yloxy-5-[[4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;[(5S)-6-ethoxy-2,6-dioxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;ethyl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-6-diazo-2-[[4-[(2R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-5-oxohexanoate.

Molecular Properties

Compound Name[(5S)-5-[[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium;[(5S)-2,6-dioxo-6-propan-2-yloxy-5-[[4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;[(5S)-6-ethoxy-2,6-dioxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;ethyl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-6-diazo-2-[[4-[(2R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-5-oxohexanoate
PubChem CID159106493
Molecular FormulaC156H206N20O65P+3
Molecular Weight3432.41 g/mol
Exact Mass3430.32
IUPAC Name[(5S)-5-[[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium;[(5S)-2,6-dioxo-6-propan-2-yloxy-5-[[4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;[(5S)-6-ethoxy-2,6-dioxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;ethyl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-6-diazo-2-[[4-[(2R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-5-oxohexanoate
SMILESC=[N+]=CC(=O)CC[C@H](NC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc1)C(=O)OC(C)C.C=[N+]=CC(=O)CC[C@H](NC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCC.CC(=O)OC[C@H]1O[C@H](Oc2ccc(COC(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C)cc2)[C@H](OC(C)=O)[C@@H](C)[C@H]1OC(C)=O.CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=N)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)C[C@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OCc1ccc(O[C@@H]2C[C@@H](C)[C@@H](O)[C@@H](CO)O2)cc1.CCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OCc1ccc(O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](C)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C30H39N3O13.C29H37N3O13.C26H32N7O8P.C24H33N3O9.C24H32N2O11.C23H30N2O11/c1-16(2)42-28(38)24(12-9-22(37)13-32-31)33-30(39)41-14-21-7-10-23(11-8-21)45-29-27(44-20(6)36)17(3)26(43-19(5)35)25(46-29)15-40-18(4)34;1-6-39-27(37)23(12-9-21(36)13-31-30)32-29(38)41-14-20-7-10-22(11-8-20)44-28-26(43-19(5)35)16(2)25(42-18(4)34)24(45-28)15-40-17(3)33;1-16(2)39-26(36)20(9-8-17(34)13-31-28)32-42(37,41-18-6-4-3-5-7-18)38-14-22-21(35)12-23(40-22)33-15-30-24-19(27)10-11-29-25(24)33;1-14(2)34-23(31)19(9-6-17(29)11-26-25)27-24(32)33-13-16-4-7-18(8-5-16)35-21-10-15(3)22(30)20(12-28)36-21;1-13(2)35-22(32)17(9-6-15(28)10-25-3)26-24(33)34-12-14-4-7-16(8-5-14)36-23-21(31)20(30)19(29)18(11-27)37-23;1-3-33-21(31)16(9-6-14(27)10-24-2)25-23(32)34-12-13-4-7-15(8-5-13)35-22-20(30)19(29)18(28)17(11-26)36-22/h7-8,10-11,13,16-17,24-27,29H,9,12,14-15H2,1-6H3,(H,33,39);7-8,10-11,13,16,23-26,28H,6,9,12,14-15H2,1-5H3,(H,32,38);3-7,10-11,13,15-16,20-23,27,35H,8-9,12,14H2,1-2H3,(H2-,28,32,34,37);4-5,7-8,11,14-15,19-22,28,30H,6,9-10,12-13H2,1-3H3,(H,27,32);4-5,7-8,10,13,17-21,23,27,29-31H,3,6,9,11-12H2,1-2H3;4-5,7-8,10,16-20,22,26,28-30H,2-3,6,9,11-12H2,1H3/p+3/t17-,24-,25+,26+,27+,29-;16-,23-,24+,25+,26+,28-;20-,21+,22+,23+,42?;15-,19+,20-,21+,22-;17-,18+,19+,20-,21?,23+;16-,17+,18+,19-,20+,22+/m000100/s1
InChIKeyKDYKJEOVJZYWTA-VZBYEAHVSA-Q
XLogP4.32
TPSA1213.37 Ų
H-Bond Donors19
H-Bond Acceptors70
Rotatable Bonds80
Heavy Atoms242
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003432.41
LogP ≤ 54.32
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1070

Analyze [(5S)-5-[[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium;[(5S)-2,6-dioxo-6-propan-2-yloxy-5-[[4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;[(5S)-6-ethoxy-2,6-dioxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;ethyl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-6-diazo-2-[[4-[(2R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-5-oxohexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium;[(5S)-2,6-dioxo-6-propan-2-yloxy-5-[[4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;[(5S)-6-ethoxy-2,6-dioxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;ethyl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-6-diazo-2-[[4-[(2R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-5-oxohexanoate?
The IUPAC name of [(5S)-5-[[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium;[(5S)-2,6-dioxo-6-propan-2-yloxy-5-[[4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;[(5S)-6-ethoxy-2,6-dioxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;ethyl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-6-diazo-2-[[4-[(2R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-5-oxohexanoate (CID 159106493) is [(5S)-5-[[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium;[(5S)-2,6-dioxo-6-propan-2-yloxy-5-[[4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;[(5S)-6-ethoxy-2,6-dioxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;ethyl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-6-diazo-2-[[4-[(2R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-5-oxohexanoate.
What is the SMILES notation for [(5S)-5-[[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium;[(5S)-2,6-dioxo-6-propan-2-yloxy-5-[[4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;[(5S)-6-ethoxy-2,6-dioxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;ethyl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-6-diazo-2-[[4-[(2R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-5-oxohexanoate?
The canonical SMILES for [(5S)-5-[[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium;[(5S)-2,6-dioxo-6-propan-2-yloxy-5-[[4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;[(5S)-6-ethoxy-2,6-dioxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;ethyl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-6-diazo-2-[[4-[(2R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-5-oxohexanoate is C=[N+]=CC(=O)CC[C@H](NC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc1)C(=O)OC(C)C.C=[N+]=CC(=O)CC[C@H](NC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCC.CC(=O)OC[C@H]1O[C@H](Oc2ccc(COC(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C)cc2)[C@H](OC(C)=O)[C@@H](C)[C@H]1OC(C)=O.CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=N)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ccnc32)C[C@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OCc1ccc(O[C@@H]2C[C@@H](C)[C@@H](O)[C@@H](CO)O2)cc1.CCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OCc1ccc(O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](C)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(5S)-5-[[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium;[(5S)-2,6-dioxo-6-propan-2-yloxy-5-[[4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;[(5S)-6-ethoxy-2,6-dioxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;ethyl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-6-diazo-2-[[4-[(2R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-5-oxohexanoate?
The InChIKey is KDYKJEOVJZYWTA-VZBYEAHVSA-Q. The full InChI is InChI=1S/C30H39N3O13.C29H37N3O13.C26H32N7O8P.C24H33N3O9.C24H32N2O11.C23H30N2O11/c1-16(2)42-28(38)24(12-9-22(37)13-32-31)33-30(39)41-14-21-7-10-23(11-8-21)45-29-27(44-20(6)36)17(3)26(43-19(5)35)25(46-29)15-40-18(4)34;1-6-39-27(37)23(12-9-21(36)13-31-30)32-29(38)41-14-20-7-10-22(11-8-20)44-28-26(43-19(5)35)16(2)25(42-18(4)34)24(45-28)15-40-17(3)33;1-16(2)39-26(36)20(9-8-17(34)13-31-28)32-42(37,41-18-6-4-3-5-7-18)38-14-22-21(35)12-23(40-22)33-15-30-24-19(27)10-11-29-25(24)33;1-14(2)34-23(31)19(9-6-17(29)11-26-25)27-24(32)33-13-16-4-7-18(8-5-16)35-21-10-15(3)22(30)20(12-28)36-21;1-13(2)35-22(32)17(9-6-15(28)10-25-3)26-24(33)34-12-14-4-7-16(8-5-14)36-23-21(31)20(30)19(29)18(11-27)37-23;1-3-33-21(31)16(9-6-14(27)10-24-2)25-23(32)34-12-13-4-7-15(8-5-13)35-22-20(30)19(29)18(28)17(11-26)36-22/h7-8,10-11,13,16-17,24-27,29H,9,12,14-15H2,1-6H3,(H,33,39);7-8,10-11,13,16,23-26,28H,6,9,12,14-15H2,1-5H3,(H,32,38);3-7,10-11,13,15-16,20-23,27,35H,8-9,12,14H2,1-2H3,(H2-,28,32,34,37);4-5,7-8,11,14-15,19-22,28,30H,6,9-10,12-13H2,1-3H3,(H,27,32);4-5,7-8,10,13,17-21,23,27,29-31H,3,6,9,11-12H2,1-2H3;4-5,7-8,10,16-20,22,26,28-30H,2-3,6,9,11-12H2,1H3/p+3/t17-,24-,25+,26+,27+,29-;16-,23-,24+,25+,26+,28-;20-,21+,22+,23+,42?;15-,19+,20-,21+,22-;17-,18+,19+,20-,21?,23+;16-,17+,18+,19-,20+,22+/m000100/s1.
What are the key properties of [(5S)-5-[[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium;[(5S)-2,6-dioxo-6-propan-2-yloxy-5-[[4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;[(5S)-6-ethoxy-2,6-dioxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;ethyl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-6-diazo-2-[[4-[(2R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-5-oxohexanoate?
[(5S)-5-[[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium;[(5S)-2,6-dioxo-6-propan-2-yloxy-5-[[4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;[(5S)-6-ethoxy-2,6-dioxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;ethyl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-6-diazo-2-[[4-[(2R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-5-oxohexanoate has a molecular weight of 3432.41 g/mol, XLogP of 4.32, 80 rotatable bonds, 19 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium;[(5S)-2,6-dioxo-6-propan-2-yloxy-5-[[4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;[(5S)-6-ethoxy-2,6-dioxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]hexylidene]-methylideneazanium;ethyl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-2-[[4-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-6-diazo-5-oxohexanoate;propan-2-yl (2S)-6-diazo-2-[[4-[(2R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]methoxycarbonylamino]-5-oxohexanoate is sourced from PubChem (CID 159106493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).