1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-(4-methoxyphenyl)sulfonylethyl 3-[2-[[3-[[9-[(2R,5S)-5-[[2-cyanoethoxy(hydroxy)phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]indole-1-carboxylate;4-oxopentanoic acid

C72H79N10O21PS — CID 137037240

IUPAC1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-(4-methoxyphenyl)sulfonylethyl 3-[2-[[3-[[9-[(2R,5S)-5-[[2-cyanoethoxy(hydroxy)phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]indole-1-carboxylate;4-oxopentanoic acid
SMILESCC(=O)CCC(=O)O.COc1ccc(C(OCC2CCC(n3cc(C)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(S(=O)(=O)CCOC(=O)n2cc(CC(=O)NCCC(=O)Nc3nc4c(ncn4[C@H]4CC[C@@H](COP(O)OCCC#N)O4)c(=O)[nH]3)c3ccccc32)cc1
InChIInChI=1S/C36H39N8O12PS.C31H32N2O6.C5H8O3/c1-52-24-7-10-26(11-8-24)58(50,51)18-17-53-36(48)43-20-23(27-5-2-3-6-28(27)43)19-30(46)38-15-13-29(45)40-35-41-33-32(34(47)42-35)39-22-44(33)31-12-9-25(56-31)21-55-57(49)54-16-4-14-37;1-21-19-33(30(35)32-29(21)34)28-18-17-27(39-28)20-38-31(22-7-5-4-6-8-22,23-9-13-25(36-2)14-10-23)24-11-15-26(37-3)16-12-24;1-4(6)2-3-5(7)8/h2-3,5-8,10-11,20,22,25,31,49H,4,9,12-13,15-19,21H2,1H3,(H,38,46)(H2,40,41,42,45,47);4-16,19,27-28H,17-18,20H2,1-3H3,(H,32,34,35);2-3H2,1H3,(H,7,8)/t25-,31+,57?;;/m0../s1
InChIKeyCFJPCXGCHYMQCK-LJKPVIRGSA-N
MW1483.51 g/mol
LogP8.06
Rot. Bonds30

About 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-(4-methoxyphenyl)sulfonylethyl 3-[2-[[3-[[9-[(2R,5S)-5-[[2-cyanoethoxy(hydroxy)phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]indole-1-carboxylate;4-oxopentanoic acid

1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-(4-methoxyphenyl)sulfonylethyl 3-[2-[[3-[[9-[(2R,5S)-5-[[2-cyanoethoxy(hydroxy)phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]indole-1-carboxylate;4-oxopentanoic acid (PubChem CID 137037240) has the molecular formula C72H79N10O21PS and a molecular weight of 1483.51 g/mol. Its IUPAC name is 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-(4-methoxyphenyl)sulfonylethyl 3-[2-[[3-[[9-[(2R,5S)-5-[[2-cyanoethoxy(hydroxy)phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]indole-1-carboxylate;4-oxopentanoic acid.

Molecular Properties

Compound Name1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-(4-methoxyphenyl)sulfonylethyl 3-[2-[[3-[[9-[(2R,5S)-5-[[2-cyanoethoxy(hydroxy)phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]indole-1-carboxylate;4-oxopentanoic acid
PubChem CID137037240
Molecular FormulaC72H79N10O21PS
Molecular Weight1483.51 g/mol
Exact Mass1482.49
IUPAC Name1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-(4-methoxyphenyl)sulfonylethyl 3-[2-[[3-[[9-[(2R,5S)-5-[[2-cyanoethoxy(hydroxy)phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]indole-1-carboxylate;4-oxopentanoic acid
SMILESCC(=O)CCC(=O)O.COc1ccc(C(OCC2CCC(n3cc(C)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(S(=O)(=O)CCOC(=O)n2cc(CC(=O)NCCC(=O)Nc3nc4c(ncn4[C@H]4CC[C@@H](COP(O)OCCC#N)O4)c(=O)[nH]3)c3ccccc32)cc1
InChIInChI=1S/C36H39N8O12PS.C31H32N2O6.C5H8O3/c1-52-24-7-10-26(11-8-24)58(50,51)18-17-53-36(48)43-20-23(27-5-2-3-6-28(27)43)19-30(46)38-15-13-29(45)40-35-41-33-32(34(47)42-35)39-22-44(33)31-12-9-25(56-31)21-55-57(49)54-16-4-14-37;1-21-19-33(30(35)32-29(21)34)28-18-17-27(39-28)20-38-31(22-7-5-4-6-8-22,23-9-13-25(36-2)14-10-23)24-11-15-26(37-3)16-12-24;1-4(6)2-3-5(7)8/h2-3,5-8,10-11,20,22,25,31,49H,4,9,12-13,15-19,21H2,1H3,(H,38,46)(H2,40,41,42,45,47);4-16,19,27-28H,17-18,20H2,1-3H3,(H,32,34,35);2-3H2,1H3,(H,7,8)/t25-,31+,57?;;/m0../s1
InChIKeyCFJPCXGCHYMQCK-LJKPVIRGSA-N
XLogP8.06
TPSA414.23 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001483.51
LogP ≤ 58.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-(4-methoxyphenyl)sulfonylethyl 3-[2-[[3-[[9-[(2R,5S)-5-[[2-cyanoethoxy(hydroxy)phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]indole-1-carboxylate;4-oxopentanoic acid with MolForge

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Related Compounds

2-(benzenesulfonyl)ethyl 3-[[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyloxy]indole-1-carboxylate;9H-fluoren-9-ylmethyl N-[3-[[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamate;dihydrate
CID 159556223
[2-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 163057780
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[3-(thiophene-3-carbonylamino)propanoylamino]-1H-purin-9-yl]oxolan-3-yl] [3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl phosphite
CID 136634561
N-ethyl-N'-[9-[(2R,5S)-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]hexanediamide
CID 148573281
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135531425
9H-fluoren-9-ylmethyl N-[[4-[[3-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate
CID 136609066
[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate
CID 156628287
9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one
CID 136502530
N-[9-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;chloro-deuterio-tritiomethane;N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;methane
CID 158950729
N-[[1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide
CID 89053501
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
CID 165366740
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
CID 137095873

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-(4-methoxyphenyl)sulfonylethyl 3-[2-[[3-[[9-[(2R,5S)-5-[[2-cyanoethoxy(hydroxy)phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]indole-1-carboxylate;4-oxopentanoic acid?
The IUPAC name of 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-(4-methoxyphenyl)sulfonylethyl 3-[2-[[3-[[9-[(2R,5S)-5-[[2-cyanoethoxy(hydroxy)phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]indole-1-carboxylate;4-oxopentanoic acid (CID 137037240) is 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-(4-methoxyphenyl)sulfonylethyl 3-[2-[[3-[[9-[(2R,5S)-5-[[2-cyanoethoxy(hydroxy)phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]indole-1-carboxylate;4-oxopentanoic acid.
What is the SMILES notation for 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-(4-methoxyphenyl)sulfonylethyl 3-[2-[[3-[[9-[(2R,5S)-5-[[2-cyanoethoxy(hydroxy)phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]indole-1-carboxylate;4-oxopentanoic acid?
The canonical SMILES for 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-(4-methoxyphenyl)sulfonylethyl 3-[2-[[3-[[9-[(2R,5S)-5-[[2-cyanoethoxy(hydroxy)phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]indole-1-carboxylate;4-oxopentanoic acid is CC(=O)CCC(=O)O.COc1ccc(C(OCC2CCC(n3cc(C)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(S(=O)(=O)CCOC(=O)n2cc(CC(=O)NCCC(=O)Nc3nc4c(ncn4[C@H]4CC[C@@H](COP(O)OCCC#N)O4)c(=O)[nH]3)c3ccccc32)cc1.
What is the InChIKey of 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-(4-methoxyphenyl)sulfonylethyl 3-[2-[[3-[[9-[(2R,5S)-5-[[2-cyanoethoxy(hydroxy)phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]indole-1-carboxylate;4-oxopentanoic acid?
The InChIKey is CFJPCXGCHYMQCK-LJKPVIRGSA-N. The full InChI is InChI=1S/C36H39N8O12PS.C31H32N2O6.C5H8O3/c1-52-24-7-10-26(11-8-24)58(50,51)18-17-53-36(48)43-20-23(27-5-2-3-6-28(27)43)19-30(46)38-15-13-29(45)40-35-41-33-32(34(47)42-35)39-22-44(33)31-12-9-25(56-31)21-55-57(49)54-16-4-14-37;1-21-19-33(30(35)32-29(21)34)28-18-17-27(39-28)20-38-31(22-7-5-4-6-8-22,23-9-13-25(36-2)14-10-23)24-11-15-26(37-3)16-12-24;1-4(6)2-3-5(7)8/h2-3,5-8,10-11,20,22,25,31,49H,4,9,12-13,15-19,21H2,1H3,(H,38,46)(H2,40,41,42,45,47);4-16,19,27-28H,17-18,20H2,1-3H3,(H,32,34,35);2-3H2,1H3,(H,7,8)/t25-,31+,57?;;/m0../s1.
What are the key properties of 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-(4-methoxyphenyl)sulfonylethyl 3-[2-[[3-[[9-[(2R,5S)-5-[[2-cyanoethoxy(hydroxy)phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]indole-1-carboxylate;4-oxopentanoic acid?
1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-(4-methoxyphenyl)sulfonylethyl 3-[2-[[3-[[9-[(2R,5S)-5-[[2-cyanoethoxy(hydroxy)phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]indole-1-carboxylate;4-oxopentanoic acid has a molecular weight of 1483.51 g/mol, XLogP of 8.06, 30 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-(4-methoxyphenyl)sulfonylethyl 3-[2-[[3-[[9-[(2R,5S)-5-[[2-cyanoethoxy(hydroxy)phosphanyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]amino]-2-oxoethyl]indole-1-carboxylate;4-oxopentanoic acid is sourced from PubChem (CID 137037240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).