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

C15H17N2O8P — CID 90663787

IUPAC[(2R,3S,5R)-5-(2,4-dioxo-5-phenylpyrimidin-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-c1ccccc1
InChIInChI=1S/C15H17N2O8P/c18-11-6-13(25-12(11)8-24-26(21,22)23)17-7-10(14(19)16-15(17)20)9-4-2-1-3-5-9/h1-5,7,11-13,18H,6,8H2,(H,16,19,20)(H2,21,22,23)/t11-,12+,13+/m0/s1
InChIKeyTUPJWUPSLFJGQR-YNEHKIRRSA-N
MW384.28 g/mol
LogP-0.04
Rot. Bonds5

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

[(2R,3S,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 90663787) has the molecular formula C15H17N2O8P and a molecular weight of 384.28 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID90663787
Molecular FormulaC15H17N2O8P
Molecular Weight384.28 g/mol
Exact Mass384.07
IUPAC Name[(2R,3S,5R)-5-(2,4-dioxo-5-phenylpyrimidin-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-c1ccccc1
InChIInChI=1S/C15H17N2O8P/c18-11-6-13(25-12(11)8-24-26(21,22)23)17-7-10(14(19)16-15(17)20)9-4-2-1-3-5-9/h1-5,7,11-13,18H,6,8H2,(H,16,19,20)(H2,21,22,23)/t11-,12+,13+/m0/s1
InChIKeyTUPJWUPSLFJGQR-YNEHKIRRSA-N
XLogP-0.04
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 90663787) is [(2R,3S,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(2,4-dioxo-5-phenylpyrimidin-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-c1ccccc1.
What is the InChIKey of [(2R,3S,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is TUPJWUPSLFJGQR-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H17N2O8P/c18-11-6-13(25-12(11)8-24-26(21,22)23)17-7-10(14(19)16-15(17)20)9-4-2-1-3-5-9/h1-5,7,11-13,18H,6,8H2,(H,16,19,20)(H2,21,22,23)/t11-,12+,13+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 384.28 g/mol, XLogP of -0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 90663787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).