[(2R,3S,5R)-5-(6-formyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C10H13N2O9P — CID 25026899

IUPAC[(2R,3S,5R)-5-(6-formyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=Cc1cc(=O)[nH]c(=O)n1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIInChI=1S/C10H13N2O9P/c13-3-5-1-8(15)11-10(16)12(5)9-2-6(14)7(21-9)4-20-22(17,18)19/h1,3,6-7,9,14H,2,4H2,(H,11,15,16)(H2,17,18,19)/t6-,7+,9+/m0/s1
InChIKeyBKHVVABXFRTEAQ-LKEWCRSYSA-N
MW336.19 g/mol
LogP-1.89
Rot. Bonds5

About [(2R,3S,5R)-5-(6-formyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-5-(6-formyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 25026899) has the molecular formula C10H13N2O9P and a molecular weight of 336.19 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-formyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-formyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID25026899
Molecular FormulaC10H13N2O9P
Molecular Weight336.19 g/mol
Exact Mass336.04
IUPAC Name[(2R,3S,5R)-5-(6-formyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=Cc1cc(=O)[nH]c(=O)n1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIInChI=1S/C10H13N2O9P/c13-3-5-1-8(15)11-10(16)12(5)9-2-6(14)7(21-9)4-20-22(17,18)19/h1,3,6-7,9,14H,2,4H2,(H,11,15,16)(H2,17,18,19)/t6-,7+,9+/m0/s1
InChIKeyBKHVVABXFRTEAQ-LKEWCRSYSA-N
XLogP-1.89
TPSA168.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-[6-(3-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 56971308
[(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11046252
[(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
CID 18531019
CID 18531019
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 102016840
1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 162821765
triazanium;[(2R,3S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 171382029
CID 156592060
CID 156592060
[(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 16733813
[(2R,3R,4R,5R)-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 118205163

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-formyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(6-formyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 25026899) is [(2R,3S,5R)-5-(6-formyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-formyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(6-formyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=Cc1cc(=O)[nH]c(=O)n1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1.
What is the InChIKey of [(2R,3S,5R)-5-(6-formyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is BKHVVABXFRTEAQ-LKEWCRSYSA-N. The full InChI is InChI=1S/C10H13N2O9P/c13-3-5-1-8(15)11-10(16)12(5)9-2-6(14)7(21-9)4-20-22(17,18)19/h1,3,6-7,9,14H,2,4H2,(H,11,15,16)(H2,17,18,19)/t6-,7+,9+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-formyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-(6-formyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 336.19 g/mol, XLogP of -1.89, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-formyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 25026899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).