[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate

C59H71N9O15P2 — CID 135981789

IUPAC[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(=O)(OC)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C[C@@H]2OP(OC)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C59H71N9O15P2/c1-36(2)54(69)64-57-63-53-52(56(71)65-57)60-35-67(53)51-31-45(82-84(76-9)68(37(3)4)38(5)6)48(81-51)34-79-85(73,77-10)83-46-32-50(66-30-29-49(62-58(66)72)61-55(70)39-17-13-11-14-18-39)80-47(46)33-78-59(40-19-15-12-16-20-40,41-21-25-43(74-7)26-22-41)42-23-27-44(75-8)28-24-42/h11-30,35-38,45-48,50-51H,31-34H2,1-10H3,(H,61,62,70,72)(H2,63,64,65,69,71)/t45-,46-,47+,48+,50+,51+,84?,85?/m0/s1
InChIKeyXDTDIQLUTIENME-MCDBBASLSA-N
MW1208.21 g/mol
LogP9.36
Rot. Bonds26

About [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate (PubChem CID 135981789) has the molecular formula C59H71N9O15P2 and a molecular weight of 1208.21 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate
PubChem CID135981789
Molecular FormulaC59H71N9O15P2
Molecular Weight1208.21 g/mol
Exact Mass1207.45
IUPAC Name[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(=O)(OC)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C[C@@H]2OP(OC)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C59H71N9O15P2/c1-36(2)54(69)64-57-63-53-52(56(71)65-57)60-35-67(53)51-31-45(82-84(76-9)68(37(3)4)38(5)6)48(81-51)34-79-85(73,77-10)83-46-32-50(66-30-29-49(62-58(66)72)61-55(70)39-17-13-11-14-18-39)80-47(46)33-78-59(40-19-15-12-16-20-40,41-21-25-43(74-7)26-22-41)42-23-27-44(75-8)28-24-42/h11-30,35-38,45-48,50-51H,31-34H2,1-10H3,(H,61,62,70,72)(H2,63,64,65,69,71)/t45-,46-,47+,48+,50+,51+,84?,85?/m0/s1
InChIKeyXDTDIQLUTIENME-MCDBBASLSA-N
XLogP9.36
TPSA269.27 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.21
LogP ≤ 59.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 142452559
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(phenylsulfanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136693311
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135469233
[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135453782
N-[1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphanyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 137283899
[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135473076
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[(4-chlorophenoxy)-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-chlorophenyl) phosphate
CID 102269046
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 135442210
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphinothioyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135451897
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
4-[(2S,3R,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 136690097
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(E)-4-cyanobut-2-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101040352

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate?
The IUPAC name of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate (CID 135981789) is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(=O)(OC)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C[C@@H]2OP(OC)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate?
The InChIKey is XDTDIQLUTIENME-MCDBBASLSA-N. The full InChI is InChI=1S/C59H71N9O15P2/c1-36(2)54(69)64-57-63-53-52(56(71)65-57)60-35-67(53)51-31-45(82-84(76-9)68(37(3)4)38(5)6)48(81-51)34-79-85(73,77-10)83-46-32-50(66-30-29-49(62-58(66)72)61-55(70)39-17-13-11-14-18-39)80-47(46)33-78-59(40-19-15-12-16-20-40,41-21-25-43(74-7)26-22-41)42-23-27-44(75-8)28-24-42/h11-30,35-38,45-48,50-51H,31-34H2,1-10H3,(H,61,62,70,72)(H2,63,64,65,69,71)/t45-,46-,47+,48+,50+,51+,84?,85?/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate?
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate has a molecular weight of 1208.21 g/mol, XLogP of 9.36, 26 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate is sourced from PubChem (CID 135981789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).