[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] prop-2-enyl phosphate

C29H31N4O10P — CID 135480269

IUPAC[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] prop-2-enyl phosphate
SMILESC=CCOP(=O)(OC(C(=O)c1ccccc1)c1cc(OC)cc(OC)c1)O[C@H]1C[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@H]1CO
InChIInChI=1S/C29H31N4O10P/c1-4-10-40-44(37,42-22-14-24(41-23(22)15-34)33-17-32-25-28(33)30-16-31-29(25)36)43-27(26(35)18-8-6-5-7-9-18)19-11-20(38-2)13-21(12-19)39-3/h4-9,11-13,16-17,22-24,27,34H,1,10,14-15H2,2-3H3,(H,30,31,36)/t22-,23+,24+,27?,44?/m0/s1
InChIKeyWWGKLDKCORQIPI-SBEVMRCMSA-N
MW626.56 g/mol
LogP3.75
Rot. Bonds14

About [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] prop-2-enyl phosphate

[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] prop-2-enyl phosphate (PubChem CID 135480269) has the molecular formula C29H31N4O10P and a molecular weight of 626.56 g/mol. Its IUPAC name is [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] prop-2-enyl phosphate.

Molecular Properties

Compound Name[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] prop-2-enyl phosphate
PubChem CID135480269
Molecular FormulaC29H31N4O10P
Molecular Weight626.56 g/mol
Exact Mass626.18
IUPAC Name[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] prop-2-enyl phosphate
SMILESC=CCOP(=O)(OC(C(=O)c1ccccc1)c1cc(OC)cc(OC)c1)O[C@H]1C[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@H]1CO
InChIInChI=1S/C29H31N4O10P/c1-4-10-40-44(37,42-22-14-24(41-23(22)15-34)33-17-32-25-28(33)30-16-31-29(25)36)43-27(26(35)18-8-6-5-7-9-18)19-11-20(38-2)13-21(12-19)39-3/h4-9,11-13,16-17,22-24,27,34H,1,10,14-15H2,2-3H3,(H,30,31,36)/t22-,23+,24+,27?,44?/m0/s1
InChIKeyWWGKLDKCORQIPI-SBEVMRCMSA-N
XLogP3.75
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.56
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
CID 10842427
prop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
CID 11802924
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135506352
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile
CID 137166340
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135398614
9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135497016
2'-Deoxyinosine-5'-phosphate sodium
CID 135705215
[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137278067
[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
CID 16741269
[[[(2R,5R)-3-methoxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 147859884

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] prop-2-enyl phosphate?
The IUPAC name of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] prop-2-enyl phosphate (CID 135480269) is [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] prop-2-enyl phosphate.
What is the SMILES notation for [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] prop-2-enyl phosphate?
The canonical SMILES for [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] prop-2-enyl phosphate is C=CCOP(=O)(OC(C(=O)c1ccccc1)c1cc(OC)cc(OC)c1)O[C@H]1C[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@H]1CO.
What is the InChIKey of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] prop-2-enyl phosphate?
The InChIKey is WWGKLDKCORQIPI-SBEVMRCMSA-N. The full InChI is InChI=1S/C29H31N4O10P/c1-4-10-40-44(37,42-22-14-24(41-23(22)15-34)33-17-32-25-28(33)30-16-31-29(25)36)43-27(26(35)18-8-6-5-7-9-18)19-11-20(38-2)13-21(12-19)39-3/h4-9,11-13,16-17,22-24,27,34H,1,10,14-15H2,2-3H3,(H,30,31,36)/t22-,23+,24+,27?,44?/m0/s1.
What are the key properties of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] prop-2-enyl phosphate?
[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] prop-2-enyl phosphate has a molecular weight of 626.56 g/mol, XLogP of 3.75, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] prop-2-enyl phosphate is sourced from PubChem (CID 135480269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).