[(2S,4R,5R)-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfamic acid

C10H12FN5O5S — CID 147118177

IUPAC[(2S,4R,5R)-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfamic acid
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)O)C[C@H]1F
InChIInChI=1S/C10H12FN5O5S/c11-6-1-5(2-15-22(18,19)20)21-10(6)16-4-14-7-8(16)12-3-13-9(7)17/h3-6,10,15H,1-2H2,(H,12,13,17)(H,18,19,20)/t5-,6+,10+/m0/s1
InChIKeyBNVJKIJRECEFHN-BAJZRUMYSA-N
MW333.30 g/mol
LogP-0.86
Rot. Bonds4

About [(2S,4R,5R)-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfamic acid

[(2S,4R,5R)-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfamic acid (PubChem CID 147118177) has the molecular formula C10H12FN5O5S and a molecular weight of 333.30 g/mol. Its IUPAC name is [(2S,4R,5R)-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfamic acid.

Molecular Properties

Compound Name[(2S,4R,5R)-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfamic acid
PubChem CID147118177
Molecular FormulaC10H12FN5O5S
Molecular Weight333.30 g/mol
Exact Mass333.05
IUPAC Name[(2S,4R,5R)-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfamic acid
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)O)C[C@H]1F
InChIInChI=1S/C10H12FN5O5S/c11-6-1-5(2-15-22(18,19)20)21-10(6)16-4-14-7-8(16)12-3-13-9(7)17/h3-6,10,15H,1-2H2,(H,12,13,17)(H,18,19,20)/t5-,6+,10+/m0/s1
InChIKeyBNVJKIJRECEFHN-BAJZRUMYSA-N
XLogP-0.86
TPSA139.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,4R,5R)-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfamic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-[(2S,3S,5R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135499692
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
CID 135964997
CID 135964997
9-[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136806578
9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 141261243
9-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137278946
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
N-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
CID 122181504
9-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1H-purin-6-one
CID 137217905

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfamic acid?
The IUPAC name of [(2S,4R,5R)-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfamic acid (CID 147118177) is [(2S,4R,5R)-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfamic acid.
What is the SMILES notation for [(2S,4R,5R)-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfamic acid?
The canonical SMILES for [(2S,4R,5R)-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfamic acid is O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)O)C[C@H]1F.
What is the InChIKey of [(2S,4R,5R)-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfamic acid?
The InChIKey is BNVJKIJRECEFHN-BAJZRUMYSA-N. The full InChI is InChI=1S/C10H12FN5O5S/c11-6-1-5(2-15-22(18,19)20)21-10(6)16-4-14-7-8(16)12-3-13-9(7)17/h3-6,10,15H,1-2H2,(H,12,13,17)(H,18,19,20)/t5-,6+,10+/m0/s1.
What are the key properties of [(2S,4R,5R)-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfamic acid?
[(2S,4R,5R)-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfamic acid has a molecular weight of 333.30 g/mol, XLogP of -0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfamic acid is sourced from PubChem (CID 147118177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).