[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methylphosphonic acid

C10H15FN3O6P — CID 24750913

IUPAC[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methylphosphonic acid
SMILESC[C@]1(F)[C@@H](O)[C@@H](CP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C10H15FN3O6P/c1-10(11)7(15)5(4-21(17,18)19)20-8(10)14-3-2-6(12)13-9(14)16/h2-3,5,7-8,15H,4H2,1H3,(H2,12,13,16)(H2,17,18,19)/t5-,7+,8-,10+/m1/s1
InChIKeyXFPFTUKUHPQMPK-FDDSLVSWSA-N
MW323.22 g/mol
LogP-1.01
Rot. Bonds3

About [(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methylphosphonic acid

[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methylphosphonic acid (PubChem CID 24750913) has the molecular formula C10H15FN3O6P and a molecular weight of 323.22 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methylphosphonic acid.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methylphosphonic acid
PubChem CID24750913
Molecular FormulaC10H15FN3O6P
Molecular Weight323.22 g/mol
Exact Mass323.07
IUPAC Name[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methylphosphonic acid
SMILESC[C@]1(F)[C@@H](O)[C@@H](CP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C10H15FN3O6P/c1-10(11)7(15)5(4-21(17,18)19)20-8(10)14-3-2-6(12)13-9(14)16/h2-3,5,7-8,15H,4H2,1H3,(H2,12,13,16)(H2,17,18,19)/t5-,7+,8-,10+/m1/s1
InChIKeyXFPFTUKUHPQMPK-FDDSLVSWSA-N
XLogP-1.01
TPSA147.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 23725124
4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58855695
4-amino-1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one;hydroxylamine;methane;hydrochloride
CID 159956705
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 67331935
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 66576269
4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364591
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
4-amino-1-[(2R,5R)-5-ethyl-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidin-2-one
CID 71083164
[(E)-4-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]but-3-enyl]-triphenylphosphanium
CID 157172807

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methylphosphonic acid?
The IUPAC name of [(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methylphosphonic acid (CID 24750913) is [(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methylphosphonic acid.
What is the SMILES notation for [(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methylphosphonic acid?
The canonical SMILES for [(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methylphosphonic acid is C[C@]1(F)[C@@H](O)[C@@H](CP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of [(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methylphosphonic acid?
The InChIKey is XFPFTUKUHPQMPK-FDDSLVSWSA-N. The full InChI is InChI=1S/C10H15FN3O6P/c1-10(11)7(15)5(4-21(17,18)19)20-8(10)14-3-2-6(12)13-9(14)16/h2-3,5,7-8,15H,4H2,1H3,(H2,12,13,16)(H2,17,18,19)/t5-,7+,8-,10+/m1/s1.
What are the key properties of [(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methylphosphonic acid?
[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methylphosphonic acid has a molecular weight of 323.22 g/mol, XLogP of -1.01, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methylphosphonic acid is sourced from PubChem (CID 24750913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).