[(2R,3S,4R)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C9H14N3O9P — CID 154068815

IUPAC[(2R,3S,4R)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1cc(NC2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]1
InChIInChI=1S/C9H14N3O9P/c13-5-1-4(11-9(16)12-5)10-8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,14-15H,2H2,(H2,17,18,19)(H3,10,11,12,13,16)/t3-,6-,7-,8?/m1/s1
InChIKeyLILTWPDESZGOLD-JQJYPAMWSA-N
MW339.20 g/mol
LogP-2.97
Rot. Bonds5

About [(2R,3S,4R)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 154068815) has the molecular formula C9H14N3O9P and a molecular weight of 339.20 g/mol. Its IUPAC name is [(2R,3S,4R)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID154068815
Molecular FormulaC9H14N3O9P
Molecular Weight339.20 g/mol
Exact Mass339.05
IUPAC Name[(2R,3S,4R)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1cc(NC2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]1
InChIInChI=1S/C9H14N3O9P/c13-5-1-4(11-9(16)12-5)10-8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,14-15H,2H2,(H2,17,18,19)(H3,10,11,12,13,16)/t3-,6-,7-,8?/m1/s1
InChIKeyLILTWPDESZGOLD-JQJYPAMWSA-N
XLogP-2.97
TPSA194.20 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.20
LogP ≤ 5-2.97
H-Bond Donors ≤ 57
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,4R)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 154068815) is [(2R,3S,4R)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=c1cc(NC2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]1.
What is the InChIKey of [(2R,3S,4R)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is LILTWPDESZGOLD-JQJYPAMWSA-N. The full InChI is InChI=1S/C9H14N3O9P/c13-5-1-4(11-9(16)12-5)10-8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,14-15H,2H2,(H2,17,18,19)(H3,10,11,12,13,16)/t3-,6-,7-,8?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 339.20 g/mol, XLogP of -2.97, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 154068815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).