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

C17H21N2O9P — CID 502266

IUPAC[(2R,3S,5R)-5-[2,4-dioxo-5-(phenylmethoxymethyl)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)cc1COCc1ccccc1
InChIInChI=1S/C17H21N2O9P/c20-13-6-15(28-14(13)10-27-29(23,24)25)19-7-12(16(21)18-17(19)22)9-26-8-11-4-2-1-3-5-11/h1-5,7,13-15,20H,6,8-10H2,(H,18,21,22)(H2,23,24,25)/t13-,14+,15+/m0/s1
InChIKeyOFYGUWKGFANSFE-RRFJBIMHSA-N
MW428.33 g/mol
LogP0.01
Rot. Bonds8

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

[(2R,3S,5R)-5-[2,4-dioxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 502266) has the molecular formula C17H21N2O9P and a molecular weight of 428.33 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[2,4-dioxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[2,4-dioxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID502266
Molecular FormulaC17H21N2O9P
Molecular Weight428.33 g/mol
Exact Mass428.10
IUPAC Name[(2R,3S,5R)-5-[2,4-dioxo-5-(phenylmethoxymethyl)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)cc1COCc1ccccc1
InChIInChI=1S/C17H21N2O9P/c20-13-6-15(28-14(13)10-27-29(23,24)25)19-7-12(16(21)18-17(19)22)9-26-8-11-4-2-1-3-5-11/h1-5,7,13-15,20H,6,8-10H2,(H,18,21,22)(H2,23,24,25)/t13-,14+,15+/m0/s1
InChIKeyOFYGUWKGFANSFE-RRFJBIMHSA-N
XLogP0.01
TPSA160.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(phenylmethoxymethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-[2,4-dioxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 502266) is [(2R,3S,5R)-5-[2,4-dioxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-[2,4-dioxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-[2,4-dioxo-5-(phenylmethoxymethyl)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)cc1COCc1ccccc1.
What is the InChIKey of [(2R,3S,5R)-5-[2,4-dioxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is OFYGUWKGFANSFE-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H21N2O9P/c20-13-6-15(28-14(13)10-27-29(23,24)25)19-7-12(16(21)18-17(19)22)9-26-8-11-4-2-1-3-5-11/h1-5,7,13-15,20H,6,8-10H2,(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-(phenylmethoxymethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-[2,4-dioxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 428.33 g/mol, XLogP of 0.01, 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-(phenylmethoxymethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 502266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).