[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C15H18N2O12P2 — CID 70680557

IUPAC[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1ccccc1
InChIInChI=1S/C15H18N2O12P2/c18-11-10(7-27-31(25,26)29-30(22,23)24)28-14(12(11)19)17-6-9(13(20)16-15(17)21)8-4-2-1-3-5-8/h1-6,10-12,14,18-19H,7H2,(H,25,26)(H,16,20,21)(H2,22,23,24)/t10-,11-,12-,14-/m1/s1
InChIKeyYEGUYIFHFHBENO-HKUMRIAESA-N
MW480.26 g/mol
LogP-0.95
Rot. Bonds7

About [(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 70680557) has the molecular formula C15H18N2O12P2 and a molecular weight of 480.26 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID70680557
Molecular FormulaC15H18N2O12P2
Molecular Weight480.26 g/mol
Exact Mass480.03
IUPAC Name[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1ccccc1
InChIInChI=1S/C15H18N2O12P2/c18-11-10(7-27-31(25,26)29-30(22,23)24)28-14(12(11)19)17-6-9(13(20)16-15(17)21)8-4-2-1-3-5-8/h1-6,10-12,14,18-19H,7H2,(H,25,26)(H,16,20,21)(H2,22,23,24)/t10-,11-,12-,14-/m1/s1
InChIKeyYEGUYIFHFHBENO-HKUMRIAESA-N
XLogP-0.95
TPSA217.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.26
LogP ≤ 5-0.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 70680557) is [(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is YEGUYIFHFHBENO-HKUMRIAESA-N. The full InChI is InChI=1S/C15H18N2O12P2/c18-11-10(7-27-31(25,26)29-30(22,23)24)28-14(12(11)19)17-6-9(13(20)16-15(17)21)8-4-2-1-3-5-8/h1-6,10-12,14,18-19H,7H2,(H,25,26)(H,16,20,21)(H2,22,23,24)/t10-,11-,12-,14-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 480.26 g/mol, XLogP of -0.95, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 70680557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).