4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid

C10H13FN3O9P — CID 137347957

IUPAC4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
SMILESNc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2F)cc1C(=O)O
InChIInChI=1S/C10H13FN3O9P/c11-5-6(15)4(2-22-24(19,20)21)23-8(5)14-1-3(9(16)17)7(12)13-10(14)18/h1,4-6,8,15H,2H2,(H,16,17)(H2,12,13,18)(H2,19,20,21)/t4-,5+,6-,8-/m1/s1
InChIKeyRSWNDZRKHUVSHC-BYPJNBLXSA-N
MW369.20 g/mol
LogP-1.77
Rot. Bonds5

About 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid

4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid (PubChem CID 137347957) has the molecular formula C10H13FN3O9P and a molecular weight of 369.20 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
PubChem CID137347957
Molecular FormulaC10H13FN3O9P
Molecular Weight369.20 g/mol
Exact Mass369.04
IUPAC Name4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
SMILESNc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2F)cc1C(=O)O
InChIInChI=1S/C10H13FN3O9P/c11-5-6(15)4(2-22-24(19,20)21)23-8(5)14-1-3(9(16)17)7(12)13-10(14)18/h1,4-6,8,15H,2H2,(H,16,17)(H2,12,13,18)(H2,19,20,21)/t4-,5+,6-,8-/m1/s1
InChIKeyRSWNDZRKHUVSHC-BYPJNBLXSA-N
XLogP-1.77
TPSA194.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 5-1.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 14583668
[(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875350
[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21322743
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;azane
CID 131845132
[[5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 78178121
[(2R,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 18397426
[(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57357378
[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 164929802
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21122981
[(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
[(2R,3S,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 3010410

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid (CID 137347957) is 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid is Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2F)cc1C(=O)O.
What is the InChIKey of 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid?
The InChIKey is RSWNDZRKHUVSHC-BYPJNBLXSA-N. The full InChI is InChI=1S/C10H13FN3O9P/c11-5-6(15)4(2-22-24(19,20)21)23-8(5)14-1-3(9(16)17)7(12)13-10(14)18/h1,4-6,8,15H,2H2,(H,16,17)(H2,12,13,18)(H2,19,20,21)/t4-,5+,6-,8-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid?
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid has a molecular weight of 369.20 g/mol, XLogP of -1.77, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 137347957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).