[(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C10H13FN3O9P — CID 70148580

IUPAC[(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC(=O)c1nc(F)cn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/C10H13FN3O9P/c11-4-1-14(9(18)5(13-4)8(12)17)10-7(16)6(15)3(23-10)2-22-24(19,20)21/h1,3,6-7,10,15-16H,2H2,(H2,12,17)(H2,19,20,21)/t3-,6-,7-,10?/m1/s1
InChIKeyRWCWUNIDADUVEZ-VCGKEZLESA-N
MW369.20 g/mol
LogP-2.79
Rot. Bonds5

About [(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 70148580) has the molecular formula C10H13FN3O9P and a molecular weight of 369.20 g/mol. Its IUPAC name is [(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID70148580
Molecular FormulaC10H13FN3O9P
Molecular Weight369.20 g/mol
Exact Mass369.04
IUPAC Name[(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC(=O)c1nc(F)cn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/C10H13FN3O9P/c11-4-1-14(9(18)5(13-4)8(12)17)10-7(16)6(15)3(23-10)2-22-24(19,20)21/h1,3,6-7,10,15-16H,2H2,(H2,12,17)(H2,19,20,21)/t3-,6-,7-,10?/m1/s1
InChIKeyRWCWUNIDADUVEZ-VCGKEZLESA-N
XLogP-2.79
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 ≤ 5-2.79
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

[[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171395229
4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-fluoro-3-oxopyrazine-2-carboxamide
CID 173209709
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 14583668
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;azane
CID 131845132
bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl bis[[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 87982930
[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine
CID 160705119
[(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,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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 70148580) is [(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is NC(=O)c1nc(F)cn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O.
What is the InChIKey of [(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is RWCWUNIDADUVEZ-VCGKEZLESA-N. The full InChI is InChI=1S/C10H13FN3O9P/c11-4-1-14(9(18)5(13-4)8(12)17)10-7(16)6(15)3(23-10)2-22-24(19,20)21/h1,3,6-7,10,15-16H,2H2,(H2,12,17)(H2,19,20,21)/t3-,6-,7-,10?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 369.20 g/mol, XLogP of -2.79, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 70148580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).