1-[(3aR,4R,6R,6aR)-6-[(1S)-1-hydroxyethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;hexa-1,3,5-triyne;methyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate;tris(phosphanyl)phosphane

C58H68N7O16P5 — CID 159874565

IUPAC1-[(3aR,4R,6R,6aR)-6-[(1S)-1-hydroxyethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;hexa-1,3,5-triyne;methyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate;tris(phosphanyl)phosphane
SMILESC#CC#CC#C.COC(=O)[C@H](C)NP(=O)(Oc1ccccc1)O[C@@H](C)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.COc1ccc(C(Nc2ccn([C@@H]3O[C@H]([C@H](C)O)[C@H]4OC(OC)O[C@H]43)c(=O)n2)(c2ccccc2)c2ccccc2)cc1.PP(P)P
InChIInChI=1S/C32H33N3O7.C20H27N4O9P.C6H2.H6P4/c1-20(36)26-27-28(42-31(39-3)41-27)29(40-26)35-19-18-25(33-30(35)37)34-32(21-10-6-4-7-11-21,22-12-8-5-9-13-22)23-14-16-24(38-2)17-15-23;1-11(19(27)30-3)23-34(29,33-13-7-5-4-6-8-13)32-12(2)17-15(25)16(26)18(31-17)24-10-9-14(21)22-20(24)28;1-3-5-6-4-2;1-4(2)3/h4-20,26-29,31,36H,1-3H3,(H,33,34,37);4-12,15-18,25-26H,1-3H3,(H,23,29)(H2,21,22,28);1-2H;1-3H2/t20-,26+,27+,28+,29+,31?;11-,12-,15-,16+,17+,18+,34?;;/m00../s1
InChIKeyNSSWJPFWJLIODQ-LHKXZGDISA-N
MW1274.08 g/mol
LogP5.93
Rot. Bonds18

About 1-[(3aR,4R,6R,6aR)-6-[(1S)-1-hydroxyethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;hexa-1,3,5-triyne;methyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate;tris(phosphanyl)phosphane

1-[(3aR,4R,6R,6aR)-6-[(1S)-1-hydroxyethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;hexa-1,3,5-triyne;methyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate;tris(phosphanyl)phosphane (PubChem CID 159874565) has the molecular formula C58H68N7O16P5 and a molecular weight of 1274.08 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-[(1S)-1-hydroxyethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;hexa-1,3,5-triyne;methyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate;tris(phosphanyl)phosphane.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-6-[(1S)-1-hydroxyethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;hexa-1,3,5-triyne;methyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate;tris(phosphanyl)phosphane
PubChem CID159874565
Molecular FormulaC58H68N7O16P5
Molecular Weight1274.08 g/mol
Exact Mass1273.34
IUPAC Name1-[(3aR,4R,6R,6aR)-6-[(1S)-1-hydroxyethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;hexa-1,3,5-triyne;methyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate;tris(phosphanyl)phosphane
SMILESC#CC#CC#C.COC(=O)[C@H](C)NP(=O)(Oc1ccccc1)O[C@@H](C)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.COc1ccc(C(Nc2ccn([C@@H]3O[C@H]([C@H](C)O)[C@H]4OC(OC)O[C@H]43)c(=O)n2)(c2ccccc2)c2ccccc2)cc1.PP(P)P
InChIInChI=1S/C32H33N3O7.C20H27N4O9P.C6H2.H6P4/c1-20(36)26-27-28(42-31(39-3)41-27)29(40-26)35-19-18-25(33-30(35)37)34-32(21-10-6-4-7-11-21,22-12-8-5-9-13-22)23-14-16-24(38-2)17-15-23;1-11(19(27)30-3)23-34(29,33-13-7-5-4-6-8-13)32-12(2)17-15(25)16(26)18(31-17)24-10-9-14(21)22-20(24)28;1-3-5-6-4-2;1-4(2)3/h4-20,26-29,31,36H,1-3H3,(H,33,34,37);4-12,15-18,25-26H,1-3H3,(H,23,29)(H2,21,22,28);1-2H;1-3H2/t20-,26+,27+,28+,29+,31?;11-,12-,15-,16+,17+,18+,34?;;/m00../s1
InChIKeyNSSWJPFWJLIODQ-LHKXZGDISA-N
XLogP5.93
TPSA297.76 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001274.08
LogP ≤ 55.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(3aR,4R,6R,6aR)-6-[(1S)-1-hydroxyethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;hexa-1,3,5-triyne;methyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate;tris(phosphanyl)phosphane with MolForge

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Related Compounds

1-[(2R,3S,4R)-5-[(1S)-1-hydroxyethyl]-3,4-bis[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;methyl (2S)-2-[[[(1R)-1-[(3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
CID 160592839
methyl (2S)-2-[[[(1R)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
CID 66804373
methyl (2S)-2-[[[(1S)-1-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
CID 66804580
1-[(2R,3S,5S)-5-(hydroxymethyl)-3-methoxy-4-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[[(2S,4S,5R)-4-methoxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]-3-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;oxo(diphenoxy)phosphanium
CID 91223630
4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 66991095
4-amino-1-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanide;cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;methane
CID 159469095
1-[(2R,3S,4S,5S)-5-acetyl-3,4-bis[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;1-[(2R,3S,4R,5R)-5-(1-hydroxyethyl)-3,4-bis[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 157162505
propan-2-yl (2S)-2-[[[(1S)-1-[(2S,4R,5R)-4-amino-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
CID 130426058
propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123732202
propan-2-yl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122551556
propan-2-yl 2-[[[3-(4-amino-2-oxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 123835000
propan-2-yl 2-[[1-[5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
CID 77169846

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-[(1S)-1-hydroxyethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;hexa-1,3,5-triyne;methyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate;tris(phosphanyl)phosphane?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-[(1S)-1-hydroxyethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;hexa-1,3,5-triyne;methyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate;tris(phosphanyl)phosphane (CID 159874565) is 1-[(3aR,4R,6R,6aR)-6-[(1S)-1-hydroxyethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;hexa-1,3,5-triyne;methyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate;tris(phosphanyl)phosphane.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-[(1S)-1-hydroxyethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;hexa-1,3,5-triyne;methyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate;tris(phosphanyl)phosphane?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-[(1S)-1-hydroxyethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;hexa-1,3,5-triyne;methyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate;tris(phosphanyl)phosphane is C#CC#CC#C.COC(=O)[C@H](C)NP(=O)(Oc1ccccc1)O[C@@H](C)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.COc1ccc(C(Nc2ccn([C@@H]3O[C@H]([C@H](C)O)[C@H]4OC(OC)O[C@H]43)c(=O)n2)(c2ccccc2)c2ccccc2)cc1.PP(P)P.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-[(1S)-1-hydroxyethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;hexa-1,3,5-triyne;methyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate;tris(phosphanyl)phosphane?
The InChIKey is NSSWJPFWJLIODQ-LHKXZGDISA-N. The full InChI is InChI=1S/C32H33N3O7.C20H27N4O9P.C6H2.H6P4/c1-20(36)26-27-28(42-31(39-3)41-27)29(40-26)35-19-18-25(33-30(35)37)34-32(21-10-6-4-7-11-21,22-12-8-5-9-13-22)23-14-16-24(38-2)17-15-23;1-11(19(27)30-3)23-34(29,33-13-7-5-4-6-8-13)32-12(2)17-15(25)16(26)18(31-17)24-10-9-14(21)22-20(24)28;1-3-5-6-4-2;1-4(2)3/h4-20,26-29,31,36H,1-3H3,(H,33,34,37);4-12,15-18,25-26H,1-3H3,(H,23,29)(H2,21,22,28);1-2H;1-3H2/t20-,26+,27+,28+,29+,31?;11-,12-,15-,16+,17+,18+,34?;;/m00../s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-6-[(1S)-1-hydroxyethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;hexa-1,3,5-triyne;methyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate;tris(phosphanyl)phosphane?
1-[(3aR,4R,6R,6aR)-6-[(1S)-1-hydroxyethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;hexa-1,3,5-triyne;methyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate;tris(phosphanyl)phosphane has a molecular weight of 1274.08 g/mol, XLogP of 5.93, 18 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-6-[(1S)-1-hydroxyethyl]-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;hexa-1,3,5-triyne;methyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate;tris(phosphanyl)phosphane is sourced from PubChem (CID 159874565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).