[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

C9H14N3O9P — CID 54322038

IUPAC[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@](O)(OP(=O)(O)O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C9H14N3O9P/c10-5-1-2-12(8(15)11-5)7-6(14)9(16,4(3-13)20-7)21-22(17,18)19/h1-2,4,6-7,13-14,16H,3H2,(H2,10,11,15)(H2,17,18,19)/t4-,6-,7-,9+/m1/s1
InChIKeySSILTUWRUZDFAZ-HCWSKCQFSA-N
MW339.20 g/mol
LogP-3.13
Rot. Bonds4

About [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 54322038) has the molecular formula C9H14N3O9P and a molecular weight of 339.20 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
PubChem CID54322038
Molecular FormulaC9H14N3O9P
Molecular Weight339.20 g/mol
Exact Mass339.05
IUPAC Name[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESNc1ccn([C@@H]2O[C@H](CO)[C@](O)(OP(=O)(O)O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C9H14N3O9P/c10-5-1-2-12(8(15)11-5)7-6(14)9(16,4(3-13)20-7)21-22(17,18)19/h1-2,4,6-7,13-14,16H,3H2,(H2,10,11,15)(H2,17,18,19)/t4-,6-,7-,9+/m1/s1
InChIKeySSILTUWRUZDFAZ-HCWSKCQFSA-N
XLogP-3.13
TPSA197.59 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.20
LogP ≤ 5-3.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 54181681
4-amino-1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 67026931
4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 175412025
4-amino-1-[(2R,3R,4S,5R)-4-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10778366
4-amino-1-[(2R,3R,4S)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139195420
4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-prop-2-ynyloxolan-2-yl]pyrimidin-2-one
CID 46875100
[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid;2,3,4,5-tetrahydroxypentanal
CID 174735827
[(3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481031
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 54322038) is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is Nc1ccn([C@@H]2O[C@H](CO)[C@](O)(OP(=O)(O)O)[C@@H]2O)c(=O)n1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is SSILTUWRUZDFAZ-HCWSKCQFSA-N. The full InChI is InChI=1S/C9H14N3O9P/c10-5-1-2-12(8(15)11-5)7-6(14)9(16,4(3-13)20-7)21-22(17,18)19/h1-2,4,6-7,13-14,16H,3H2,(H2,10,11,15)(H2,17,18,19)/t4-,6-,7-,9+/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 339.20 g/mol, XLogP of -3.13, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 54322038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).