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

C9H14N3O9P — CID 174381668

IUPAC(4-amino-2-oxopyrimidin-1-yl) [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
SMILESNc1ccn(OP(=O)(O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C9H14N3O9P/c10-5-1-2-12(9(16)11-5)21-22(17,18)20-8-7(15)6(14)4(3-13)19-8/h1-2,4,6-8,13-15H,3H2,(H,17,18)(H2,10,11,16)/t4-,6-,7-,8?/m1/s1
InChIKeyHOLXNRPXYJDUCN-ZRTZXPPTSA-N
MW339.20 g/mol
LogP-3.19
Rot. Bonds5

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

(4-amino-2-oxopyrimidin-1-yl) [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate (PubChem CID 174381668) has the molecular formula C9H14N3O9P and a molecular weight of 339.20 g/mol. Its IUPAC name is (4-amino-2-oxopyrimidin-1-yl) [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name(4-amino-2-oxopyrimidin-1-yl) [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
PubChem CID174381668
Molecular FormulaC9H14N3O9P
Molecular Weight339.20 g/mol
Exact Mass339.05
IUPAC Name(4-amino-2-oxopyrimidin-1-yl) [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
SMILESNc1ccn(OP(=O)(O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C9H14N3O9P/c10-5-1-2-12(9(16)11-5)21-22(17,18)20-8-7(15)6(14)4(3-13)19-8/h1-2,4,6-8,13-15H,3H2,(H,17,18)(H2,10,11,16)/t4-,6-,7-,8?/m1/s1
InChIKeyHOLXNRPXYJDUCN-ZRTZXPPTSA-N
XLogP-3.19
TPSA186.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.20
LogP ≤ 5-3.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

lithium [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 23672410
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl] hydrogen phosphate
CID 25202000
4-amino-1-[(2R,3R,4S,5R)-5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 54390612
[(3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481031
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67175693
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 57300571
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphane;propane-1,2,3-triol
CID 173213235

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-oxopyrimidin-1-yl) [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate?
The IUPAC name of (4-amino-2-oxopyrimidin-1-yl) [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate (CID 174381668) is (4-amino-2-oxopyrimidin-1-yl) [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate.
What is the SMILES notation for (4-amino-2-oxopyrimidin-1-yl) [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate?
The canonical SMILES for (4-amino-2-oxopyrimidin-1-yl) [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate is Nc1ccn(OP(=O)(O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of (4-amino-2-oxopyrimidin-1-yl) [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate?
The InChIKey is HOLXNRPXYJDUCN-ZRTZXPPTSA-N. The full InChI is InChI=1S/C9H14N3O9P/c10-5-1-2-12(9(16)11-5)21-22(17,18)20-8-7(15)6(14)4(3-13)19-8/h1-2,4,6-8,13-15H,3H2,(H,17,18)(H2,10,11,16)/t4-,6-,7-,8?/m1/s1.
What are the key properties of (4-amino-2-oxopyrimidin-1-yl) [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate?
(4-amino-2-oxopyrimidin-1-yl) [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate has a molecular weight of 339.20 g/mol, XLogP of -3.19, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-oxopyrimidin-1-yl) [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate is sourced from PubChem (CID 174381668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).