2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one

C12H10N6O3S — CID 137224982

IUPAC2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
SMILESNc1nc2nc(SCc3ccccc3[N+](=O)[O-])[nH]c2c(=O)[nH]1
InChIInChI=1S/C12H10N6O3S/c13-11-15-9-8(10(19)17-11)14-12(16-9)22-5-6-3-1-2-4-7(6)18(20)21/h1-4H,5H2,(H4,13,14,15,16,17,19)
InChIKeyVJHKMBXOBQUXRH-UHFFFAOYSA-N
MW318.32 g/mol
LogP1.43
Rot. Bonds4

About 2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one

2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one (PubChem CID 137224982) has the molecular formula C12H10N6O3S and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
PubChem CID137224982
Molecular FormulaC12H10N6O3S
Molecular Weight318.32 g/mol
Exact Mass318.05
IUPAC Name2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
SMILESNc1nc2nc(SCc3ccccc3[N+](=O)[O-])[nH]c2c(=O)[nH]1
InChIInChI=1S/C12H10N6O3S/c13-11-15-9-8(10(19)17-11)14-12(16-9)22-5-6-3-1-2-4-7(6)18(20)21/h1-4H,5H2,(H4,13,14,15,16,17,19)
InChIKeyVJHKMBXOBQUXRH-UHFFFAOYSA-N
XLogP1.43
TPSA143.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-benzylsulfanyl-6-[(2-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
CID 54768950
4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile
CID 135468747
4-[(2-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300122
6-[(2-nitrophenyl)methylsulfanyl]pyridazin-3-amine
CID 15032611
5-(morpholin-4-ylmethyl)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 101395622
4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462072
2-[(2-nitrophenyl)methylsulfanyl]ethanamine
CID 24697543
2-amino-8-(4-chlorophenyl)sulfanyl-1,7-dihydropurin-6-one
CID 135540455
(2-amino-6-oxo-1,7-dihydropurin-8-yl) thiocyanate
CID 135742599
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole
CID 47096369
2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 135657664

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one?
The IUPAC name of 2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one (CID 137224982) is 2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one is Nc1nc2nc(SCc3ccccc3[N+](=O)[O-])[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one?
The InChIKey is VJHKMBXOBQUXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3S/c13-11-15-9-8(10(19)17-11)14-12(16-9)22-5-6-3-1-2-4-7(6)18(20)21/h1-4H,5H2,(H4,13,14,15,16,17,19).
What are the key properties of 2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one?
2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one has a molecular weight of 318.32 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one is sourced from PubChem (CID 137224982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).