[(2R,3S,5R)-5-[2,4-dioxo-5-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C22H23N2O9P — CID 90663791

IUPAC[(2R,3S,5R)-5-[2,4-dioxo-5-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H23N2O9P/c25-18-10-20(33-19(18)13-32-34(28,29)30)24-11-17(21(26)23-22(24)27)15-6-8-16(9-7-15)31-12-14-4-2-1-3-5-14/h1-9,11,18-20,25H,10,12-13H2,(H,23,26,27)(H2,28,29,30)/t18-,19+,20+/m0/s1
InChIKeyWBQVPNGHCJTSSK-XUVXKRRUSA-N
MW490.41 g/mol
LogP1.54
Rot. Bonds8

About [(2R,3S,5R)-5-[2,4-dioxo-5-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-5-[2,4-dioxo-5-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 90663791) has the molecular formula C22H23N2O9P and a molecular weight of 490.41 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[2,4-dioxo-5-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[2,4-dioxo-5-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID90663791
Molecular FormulaC22H23N2O9P
Molecular Weight490.41 g/mol
Exact Mass490.11
IUPAC Name[(2R,3S,5R)-5-[2,4-dioxo-5-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H23N2O9P/c25-18-10-20(33-19(18)13-32-34(28,29)30)24-11-17(21(26)23-22(24)27)15-6-8-16(9-7-15)31-12-14-4-2-1-3-5-14/h1-9,11,18-20,25H,10,12-13H2,(H,23,26,27)(H2,28,29,30)/t18-,19+,20+/m0/s1
InChIKeyWBQVPNGHCJTSSK-XUVXKRRUSA-N
XLogP1.54
TPSA160.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90663794
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 162821765
CID 18531019
CID 18531019
[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 53363638
[5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid
CID 14134624
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71813014
[(2R,3S,5R)-5-[5-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90663251
[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl phosphono hydrogen phosphate
CID 127258039
2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67605340

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[2,4-dioxo-5-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-[2,4-dioxo-5-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 90663791) is [(2R,3S,5R)-5-[2,4-dioxo-5-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-[2,4-dioxo-5-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-[2,4-dioxo-5-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(2R,3S,5R)-5-[2,4-dioxo-5-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is WBQVPNGHCJTSSK-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H23N2O9P/c25-18-10-20(33-19(18)13-32-34(28,29)30)24-11-17(21(26)23-22(24)27)15-6-8-16(9-7-15)31-12-14-4-2-1-3-5-14/h1-9,11,18-20,25H,10,12-13H2,(H,23,26,27)(H2,28,29,30)/t18-,19+,20+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[2,4-dioxo-5-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-[2,4-dioxo-5-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 490.41 g/mol, XLogP of 1.54, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[2,4-dioxo-5-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 90663791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).