8-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-7H-purin-6-amine

C13H10N8O2S — CID 2293453

IUPAC8-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(SCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c12
InChIInChI=1S/C13H10N8O2S/c14-11-10-12(16-5-15-11)20-13(19-10)24-4-9-17-7-2-1-6(21(22)23)3-8(7)18-9/h1-3,5H,4H2,(H,17,18)(H3,14,15,16,19,20)
InChIKeyHNXJTAZMZVOZOO-UHFFFAOYSA-N
MW342.34 g/mol
LogP2.01
Rot. Bonds4

About 8-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-7H-purin-6-amine

8-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-7H-purin-6-amine (PubChem CID 2293453) has the molecular formula C13H10N8O2S and a molecular weight of 342.34 g/mol. Its IUPAC name is 8-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-7H-purin-6-amine.

Molecular Properties

Compound Name8-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-7H-purin-6-amine
PubChem CID2293453
Molecular FormulaC13H10N8O2S
Molecular Weight342.34 g/mol
Exact Mass342.06
IUPAC Name8-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(SCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c12
InChIInChI=1S/C13H10N8O2S/c14-11-10-12(16-5-15-11)20-13(19-10)24-4-9-17-7-2-1-6(21(22)23)3-8(7)18-9/h1-3,5H,4H2,(H,17,18)(H3,14,15,16,19,20)
InChIKeyHNXJTAZMZVOZOO-UHFFFAOYSA-N
XLogP2.01
TPSA152.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
2-(iodomethyl)-6-nitro-1H-benzimidazole
CID 119085279
CID 145237934
CID 145237934
2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole
CID 126394786
6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole
CID 4915687
3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 21239007
4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid
CID 1093223
2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone
CID 858577
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
8-methylsulfanyl-7H-purin-6-amine
CID 935524
2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole
CID 42604377

Frequently Asked Questions

What is the IUPAC name of 8-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-7H-purin-6-amine?
The IUPAC name of 8-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-7H-purin-6-amine (CID 2293453) is 8-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-7H-purin-6-amine.
What is the SMILES notation for 8-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-7H-purin-6-amine?
The canonical SMILES for 8-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-7H-purin-6-amine is Nc1ncnc2nc(SCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c12.
What is the InChIKey of 8-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-7H-purin-6-amine?
The InChIKey is HNXJTAZMZVOZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N8O2S/c14-11-10-12(16-5-15-11)20-13(19-10)24-4-9-17-7-2-1-6(21(22)23)3-8(7)18-9/h1-3,5H,4H2,(H,17,18)(H3,14,15,16,19,20).
What are the key properties of 8-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-7H-purin-6-amine?
8-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-7H-purin-6-amine has a molecular weight of 342.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-7H-purin-6-amine is sourced from PubChem (CID 2293453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).