6-[(5-nitro-2-pyridinyl)sulfanyl]-7H-purin-2-amine

C10H7N7O2S — CID 3977545

IUPAC6-[(5-nitro-2-pyridinyl)sulfanyl]-7H-purin-2-amine
SMILESNc1nc(Sc2ccc([N+](=O)[O-])cn2)c2[nH]cnc2n1
InChIInChI=1S/C10H7N7O2S/c11-10-15-8-7(13-4-14-8)9(16-10)20-6-2-1-5(3-12-6)17(18)19/h1-4H,(H3,11,13,14,15,16)
InChIKeyWYJFAXJZRYHOEC-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.39
Rot. Bonds3

About 6-[(5-nitro-2-pyridinyl)sulfanyl]-7H-purin-2-amine

6-[(5-nitro-2-pyridinyl)sulfanyl]-7H-purin-2-amine (PubChem CID 3977545) has the molecular formula C10H7N7O2S and a molecular weight of 289.28 g/mol. Its IUPAC name is 6-[(5-nitro-2-pyridinyl)sulfanyl]-7H-purin-2-amine.

Molecular Properties

Compound Name6-[(5-nitro-2-pyridinyl)sulfanyl]-7H-purin-2-amine
PubChem CID3977545
Molecular FormulaC10H7N7O2S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Name6-[(5-nitro-2-pyridinyl)sulfanyl]-7H-purin-2-amine
SMILESNc1nc(Sc2ccc([N+](=O)[O-])cn2)c2[nH]cnc2n1
InChIInChI=1S/C10H7N7O2S/c11-10-15-8-7(13-4-14-8)9(16-10)20-6-2-1-5(3-12-6)17(18)19/h1-4H,(H3,11,13,14,15,16)
InChIKeyWYJFAXJZRYHOEC-UHFFFAOYSA-N
XLogP1.39
TPSA136.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.39
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 6-[(5-nitro-2-pyridinyl)sulfanyl]-7H-purin-2-amine?
The IUPAC name of 6-[(5-nitro-2-pyridinyl)sulfanyl]-7H-purin-2-amine (CID 3977545) is 6-[(5-nitro-2-pyridinyl)sulfanyl]-7H-purin-2-amine.
What is the SMILES notation for 6-[(5-nitro-2-pyridinyl)sulfanyl]-7H-purin-2-amine?
The canonical SMILES for 6-[(5-nitro-2-pyridinyl)sulfanyl]-7H-purin-2-amine is Nc1nc(Sc2ccc([N+](=O)[O-])cn2)c2[nH]cnc2n1.
What is the InChIKey of 6-[(5-nitro-2-pyridinyl)sulfanyl]-7H-purin-2-amine?
The InChIKey is WYJFAXJZRYHOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N7O2S/c11-10-15-8-7(13-4-14-8)9(16-10)20-6-2-1-5(3-12-6)17(18)19/h1-4H,(H3,11,13,14,15,16).
What are the key properties of 6-[(5-nitro-2-pyridinyl)sulfanyl]-7H-purin-2-amine?
6-[(5-nitro-2-pyridinyl)sulfanyl]-7H-purin-2-amine has a molecular weight of 289.28 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-nitro-2-pyridinyl)sulfanyl]-7H-purin-2-amine is sourced from PubChem (CID 3977545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).