2-amino-9-[(2R,4R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C10H10F2N8O4 — CID 171931093

IUPAC2-amino-9-[(2R,4R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILES[N-]=[N+]=NC1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(F)(F)[C@@H]1O
InChIInChI=1S/C10H10F2N8O4/c11-10(12)6(23)9(1-21,18-19-14)24-7(10)20-2-15-3-4(20)16-8(13)17-5(3)22/h2,6-7,21,23H,1H2,(H3,13,16,17,22)/t6-,7-,9?/m1/s1
InChIKeyGWVOKZKVYLCROD-UMPGHQJDSA-N
MW344.24 g/mol
LogP-0.77
Rot. Bonds3

About 2-amino-9-[(2R,4R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 171931093) has the molecular formula C10H10F2N8O4 and a molecular weight of 344.24 g/mol. Its IUPAC name is 2-amino-9-[(2R,4R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID171931093
Molecular FormulaC10H10F2N8O4
Molecular Weight344.24 g/mol
Exact Mass344.08
IUPAC Name2-amino-9-[(2R,4R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILES[N-]=[N+]=NC1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(F)(F)[C@@H]1O
InChIInChI=1S/C10H10F2N8O4/c11-10(12)6(23)9(1-21,18-19-14)24-7(10)20-2-15-3-4(20)16-8(13)17-5(3)22/h2,6-7,21,23H,1H2,(H3,13,16,17,22)/t6-,7-,9?/m1/s1
InChIKeyGWVOKZKVYLCROD-UMPGHQJDSA-N
XLogP-0.77
TPSA188.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[(2R,5R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137159032
[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]imino-iminoazanium
CID 147852149
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137230343
2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137062315
2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137058076
2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxy-3,3-dimethyloxolan-2-yl]-1H-purin-6-one
CID 137282437
2-amino-9-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136930563
2-amino-9-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135515414
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 163283558
2-amino-9-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137141133
2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 171931093) is 2-amino-9-[(2R,4R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is [N-]=[N+]=NC1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(F)(F)[C@@H]1O.
What is the InChIKey of 2-amino-9-[(2R,4R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is GWVOKZKVYLCROD-UMPGHQJDSA-N. The full InChI is InChI=1S/C10H10F2N8O4/c11-10(12)6(23)9(1-21,18-19-14)24-7(10)20-2-15-3-4(20)16-8(13)17-5(3)22/h2,6-7,21,23H,1H2,(H3,13,16,17,22)/t6-,7-,9?/m1/s1.
What are the key properties of 2-amino-9-[(2R,4R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,4R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 344.24 g/mol, XLogP of -0.77, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 171931093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).