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

C17H17N2O8P — CID 90663630

IUPAC[(2R,3S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)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)cc1C#Cc1ccccc1
InChIInChI=1S/C17H17N2O8P/c20-13-8-15(27-14(13)10-26-28(23,24)25)19-9-12(16(21)18-17(19)22)7-6-11-4-2-1-3-5-11/h1-5,9,13-15,20H,8,10H2,(H,18,21,22)(H2,23,24,25)/t13-,14+,15+/m0/s1
InChIKeyUFYBSUQIDINTAR-RRFJBIMHSA-N
MW408.30 g/mol
LogP-0.31
Rot. Bonds4

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

[(2R,3S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 90663630) has the molecular formula C17H17N2O8P and a molecular weight of 408.30 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID90663630
Molecular FormulaC17H17N2O8P
Molecular Weight408.30 g/mol
Exact Mass408.07
IUPAC Name[(2R,3S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)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)cc1C#Cc1ccccc1
InChIInChI=1S/C17H17N2O8P/c20-13-8-15(27-14(13)10-26-28(23,24)25)19-9-12(16(21)18-17(19)22)7-6-11-4-2-1-3-5-11/h1-5,9,13-15,20H,8,10H2,(H,18,21,22)(H2,23,24,25)/t13-,14+,15+/m0/s1
InChIKeyUFYBSUQIDINTAR-RRFJBIMHSA-N
XLogP-0.31
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 90663630) is [(2R,3S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)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)cc1C#Cc1ccccc1.
What is the InChIKey of [(2R,3S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is UFYBSUQIDINTAR-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H17N2O8P/c20-13-8-15(27-14(13)10-26-28(23,24)25)19-9-12(16(21)18-17(19)22)7-6-11-4-2-1-3-5-11/h1-5,9,13-15,20H,8,10H2,(H,18,21,22)(H2,23,24,25)/t13-,14+,15+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 408.30 g/mol, XLogP of -0.31, 4 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-(2-phenylethynyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 90663630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).