[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;methane

C11H15FN4O6P+ — CID 162102728

IUPAC[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;methane
SMILESC.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O[P+](=O)O
InChIInChI=1S/C10H10FN4O6P.CH4/c11-5-4(1-16)20-10(7(5)21-22(18)19)15-3-14-6-8(15)12-2-13-9(6)17;/h2-5,7,10,16H,1H2,(H-,12,13,17,18,19);1H4/p+1/t4-,5-,7-,10-;/m1./s1
InChIKeyZPYCPVPRKSZAKP-VVIREQCNSA-O
MW349.24 g/mol
LogP0.02
Rot. Bonds4

About [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;methane

[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;methane (PubChem CID 162102728) has the molecular formula C11H15FN4O6P+ and a molecular weight of 349.24 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;methane.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;methane
PubChem CID162102728
Molecular FormulaC11H15FN4O6P+
Molecular Weight349.24 g/mol
Exact Mass349.07
IUPAC Name[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;methane
SMILESC.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O[P+](=O)O
InChIInChI=1S/C10H10FN4O6P.CH4/c11-5-4(1-16)20-10(7(5)21-22(18)19)15-3-14-6-8(15)12-2-13-9(6)17;/h2-5,7,10,16H,1H2,(H-,12,13,17,18,19);1H4/p+1/t4-,5-,7-,10-;/m1./s1
InChIKeyZPYCPVPRKSZAKP-VVIREQCNSA-O
XLogP0.02
TPSA139.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 157372712
9-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137278946
9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136716934
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179
9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 141261243
[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 163779270
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
9-[(2R,3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
CID 138506458
copper;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;palladium
CID 136593515

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;methane?
The IUPAC name of [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;methane (CID 162102728) is [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;methane.
What is the SMILES notation for [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;methane?
The canonical SMILES for [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;methane is C.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O[P+](=O)O.
What is the InChIKey of [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;methane?
The InChIKey is ZPYCPVPRKSZAKP-VVIREQCNSA-O. The full InChI is InChI=1S/C10H10FN4O6P.CH4/c11-5-4(1-16)20-10(7(5)21-22(18)19)15-3-14-6-8(15)12-2-13-9(6)17;/h2-5,7,10,16H,1H2,(H-,12,13,17,18,19);1H4/p+1/t4-,5-,7-,10-;/m1./s1.
What are the key properties of [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;methane?
[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;methane has a molecular weight of 349.24 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;methane is sourced from PubChem (CID 162102728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).