6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-7H-purin-2-amine

C11H6N8O3S — CID 3246652

IUPAC6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-7H-purin-2-amine
SMILESNc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2[nH]cnc2n1
InChIInChI=1S/C11H6N8O3S/c12-11-15-9-8(13-3-14-9)10(16-11)23-5-2-1-4(19(20)21)6-7(5)18-22-17-6/h1-3H,(H3,12,13,14,15,16)
InChIKeyNPXXCZXQTLRXTP-UHFFFAOYSA-N
MW330.29 g/mol
LogP1.53
Rot. Bonds3

About 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-7H-purin-2-amine

6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-7H-purin-2-amine (PubChem CID 3246652) has the molecular formula C11H6N8O3S and a molecular weight of 330.29 g/mol. Its IUPAC name is 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-7H-purin-2-amine.

Molecular Properties

Compound Name6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-7H-purin-2-amine
PubChem CID3246652
Molecular FormulaC11H6N8O3S
Molecular Weight330.29 g/mol
Exact Mass330.03
IUPAC Name6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-7H-purin-2-amine
SMILESNc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2[nH]cnc2n1
InChIInChI=1S/C11H6N8O3S/c12-11-15-9-8(13-3-14-9)10(16-11)23-5-2-1-4(19(20)21)6-7(5)18-22-17-6/h1-3H,(H3,12,13,14,15,16)
InChIKeyNPXXCZXQTLRXTP-UHFFFAOYSA-N
XLogP1.53
TPSA162.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-7H-purin-2-amine?
The IUPAC name of 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-7H-purin-2-amine (CID 3246652) is 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-7H-purin-2-amine.
What is the SMILES notation for 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-7H-purin-2-amine?
The canonical SMILES for 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-7H-purin-2-amine is Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2[nH]cnc2n1.
What is the InChIKey of 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-7H-purin-2-amine?
The InChIKey is NPXXCZXQTLRXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N8O3S/c12-11-15-9-8(13-3-14-9)10(16-11)23-5-2-1-4(19(20)21)6-7(5)18-22-17-6/h1-3H,(H3,12,13,14,15,16).
What are the key properties of 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-7H-purin-2-amine?
6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-7H-purin-2-amine has a molecular weight of 330.29 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-7H-purin-2-amine is sourced from PubChem (CID 3246652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).