[3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C9H15N2O15P3 — CID 22568782

IUPAC[3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESO=c1[nH]c(=O)n(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1O
InChIInChI=1S/C9H15N2O15P3/c12-4-1-7(11-2-5(13)8(14)10-9(11)15)24-6(4)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,4,6-7,12-13H,1,3H2,(H,19,20)(H,21,22)(H,10,14,15)(H2,16,17,18)
InChIKeyRLYLTZXYBNQTOL-UHFFFAOYSA-N
MW484.14 g/mol
LogP-1.77
Rot. Bonds8

About [3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 22568782) has the molecular formula C9H15N2O15P3 and a molecular weight of 484.14 g/mol. Its IUPAC name is [3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID22568782
Molecular FormulaC9H15N2O15P3
Molecular Weight484.14 g/mol
Exact Mass483.97
IUPAC Name[3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESO=c1[nH]c(=O)n(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1O
InChIInChI=1S/C9H15N2O15P3/c12-4-1-7(11-2-5(13)8(14)10-9(11)15)24-6(4)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,4,6-7,12-13H,1,3H2,(H,19,20)(H,21,22)(H,10,14,15)(H2,16,17,18)
InChIKeyRLYLTZXYBNQTOL-UHFFFAOYSA-N
XLogP-1.77
TPSA264.37 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500484.14
LogP ≤ 5-1.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288
[[(2S,3R,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 56846096
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[[(2R,3S,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177453742
[[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90231073
[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873777
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] propyl hydrogen phosphate
CID 88558513
[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 20734807
[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl phosphono hydrogen phosphate
CID 127258039
[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 171991244
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10435781

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 22568782) is [3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is O=c1[nH]c(=O)n(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1O.
What is the InChIKey of [3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is RLYLTZXYBNQTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2O15P3/c12-4-1-7(11-2-5(13)8(14)10-9(11)15)24-6(4)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,4,6-7,12-13H,1,3H2,(H,19,20)(H,21,22)(H,10,14,15)(H2,16,17,18).
What are the key properties of [3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 484.14 g/mol, XLogP of -1.77, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 22568782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).