N-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

C17H15FN8O3 — CID 153293781

IUPACN-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILES[N-]=[N+]=NC1C(CO)OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C1F
InChIInChI=1S/C17H15FN8O3/c18-11-12(24-25-19)10(6-27)29-17(11)26-8-22-13-14(20-7-21-15(13)26)23-16(28)9-4-2-1-3-5-9/h1-5,7-8,10-12,17,27H,6H2,(H,20,21,23,28)
InChIKeyVJMVXZJKXSIXAG-UHFFFAOYSA-N
MW398.36 g/mol
LogP1.99
Rot. Bonds5

About N-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 153293781) has the molecular formula C17H15FN8O3 and a molecular weight of 398.36 g/mol. Its IUPAC name is N-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID153293781
Molecular FormulaC17H15FN8O3
Molecular Weight398.36 g/mol
Exact Mass398.13
IUPAC NameN-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILES[N-]=[N+]=NC1C(CO)OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C1F
InChIInChI=1S/C17H15FN8O3/c18-11-12(24-25-19)10(6-27)29-17(11)26-8-22-13-14(20-7-21-15(13)26)23-16(28)9-4-2-1-3-5-9/h1-5,7-8,10-12,17,27H,6H2,(H,20,21,23,28)
InChIKeyVJMVXZJKXSIXAG-UHFFFAOYSA-N
XLogP1.99
TPSA150.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90477184
N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 165071389
[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 129081134
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 165071390
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309

Frequently Asked Questions

What is the IUPAC name of N-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 153293781) is N-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is [N-]=[N+]=NC1C(CO)OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C1F.
What is the InChIKey of N-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is VJMVXZJKXSIXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN8O3/c18-11-12(24-25-19)10(6-27)29-17(11)26-8-22-13-14(20-7-21-15(13)26)23-16(28)9-4-2-1-3-5-9/h1-5,7-8,10-12,17,27H,6H2,(H,20,21,23,28).
What are the key properties of N-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 398.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 153293781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).