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

C10H15N2O10P — CID 163189866

IUPAC[(2R,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2,3,4-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1ccn(C[C@H]2O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C10H15N2O10P/c13-6-1-2-12(9(16)11-6)3-5-7(14)8(15)10(17,22-5)4-21-23(18,19)20/h1-2,5,7-8,14-15,17H,3-4H2,(H,11,13,16)(H2,18,19,20)/t5-,7-,8+,10-/m1/s1
InChIKeyLJGCKWPHBRQGPT-PJGXCUNHSA-N
MW354.21 g/mol
LogP-3.54
Rot. Bonds5

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

[(2R,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2,3,4-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 163189866) has the molecular formula C10H15N2O10P and a molecular weight of 354.21 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2,3,4-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2,3,4-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID163189866
Molecular FormulaC10H15N2O10P
Molecular Weight354.21 g/mol
Exact Mass354.05
IUPAC Name[(2R,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2,3,4-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1ccn(C[C@H]2O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C10H15N2O10P/c13-6-1-2-12(9(16)11-6)3-5-7(14)8(15)10(17,22-5)4-21-23(18,19)20/h1-2,5,7-8,14-15,17H,3-4H2,(H,11,13,16)(H2,18,19,20)/t5-,7-,8+,10-/m1/s1
InChIKeyLJGCKWPHBRQGPT-PJGXCUNHSA-N
XLogP-3.54
TPSA191.54 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.21
LogP ≤ 5-3.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135053794
[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 139025284
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
Uridine 5'-monophosphate, disodium salt
CID 123134060
azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174951167
[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 165361790
dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 174705830
tetrasodium;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 173290744
[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57324830
[2,2-dimethylpropanoyloxymethoxy-[[(2S,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 144766611
[(2R,3R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 24802142

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2,3,4-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2,3,4-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 163189866) is [(2R,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2,3,4-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2,3,4-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2,3,4-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=c1ccn(C[C@H]2O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2,3,4-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is LJGCKWPHBRQGPT-PJGXCUNHSA-N. The full InChI is InChI=1S/C10H15N2O10P/c13-6-1-2-12(9(16)11-6)3-5-7(14)8(15)10(17,22-5)4-21-23(18,19)20/h1-2,5,7-8,14-15,17H,3-4H2,(H,11,13,16)(H2,18,19,20)/t5-,7-,8+,10-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2,3,4-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2,3,4-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 354.21 g/mol, XLogP of -3.54, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2,3,4-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 163189866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).