N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

C17H16N8O3 — CID 90477184

IUPACN-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILES[N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C17H16N8O3/c18-24-23-11-6-13(28-12(11)7-26)25-9-21-14-15(19-8-20-16(14)25)22-17(27)10-4-2-1-3-5-10/h1-5,8-9,11-13,26H,6-7H2,(H,19,20,22,27)/t11-,12+,13+/m0/s1
InChIKeyYTFBISSPQNGWPJ-YNEHKIRRSA-N
MW380.37 g/mol
LogP2.04
Rot. Bonds5

About N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 90477184) has the molecular formula C17H16N8O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID90477184
Molecular FormulaC17H16N8O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC NameN-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILES[N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C17H16N8O3/c18-24-23-11-6-13(28-12(11)7-26)25-9-21-14-15(19-8-20-16(14)25)22-17(27)10-4-2-1-3-5-10/h1-5,8-9,11-13,26H,6-7H2,(H,19,20,22,27)/t11-,12+,13+/m0/s1
InChIKeyYTFBISSPQNGWPJ-YNEHKIRRSA-N
XLogP2.04
TPSA150.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.04
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

[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
N-[9-[4-azido-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 153293781
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
N-[9-[(2R,3R,4S,5R)-3-deuterio-5-[deuterio(hydroxy)(113C)methyl]-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl]benzamide
CID 119080291
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
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-[4-amino-6-(hydroxymethyl)morpholin-2-yl]purin-6-yl]benzamide
CID 146160672
2-(azidomethyl)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 101090046
N-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pyridine-2-carboxamide
CID 78064189
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206
N-[9-[(3R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]purin-6-yl]benzamide
CID 178066679

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 90477184) is N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is [N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO.
What is the InChIKey of N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is YTFBISSPQNGWPJ-YNEHKIRRSA-N. The full InChI is InChI=1S/C17H16N8O3/c18-24-23-11-6-13(28-12(11)7-26)25-9-21-14-15(19-8-20-16(14)25)22-17(27)10-4-2-1-3-5-10/h1-5,8-9,11-13,26H,6-7H2,(H,19,20,22,27)/t11-,12+,13+/m0/s1.
What are the key properties of N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 380.37 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 90477184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).