9-ethyl-2-thionitroso-1H-purin-6-one

C7H7N5OS — CID 137201377

IUPAC9-ethyl-2-thionitroso-1H-purin-6-one
SMILESCCn1cnc2c(=O)[nH]c(N=S)nc21
InChIInChI=1S/C7H7N5OS/c1-2-12-3-8-4-5(12)9-7(11-14)10-6(4)13/h3H,2H2,1H3,(H,9,10,13)
InChIKeyHIKBHPZJUCGDAO-UHFFFAOYSA-N
MW209.23 g/mol
LogP0.50
Rot. Bonds2

About 9-ethyl-2-thionitroso-1H-purin-6-one

9-ethyl-2-thionitroso-1H-purin-6-one (PubChem CID 137201377) has the molecular formula C7H7N5OS and a molecular weight of 209.23 g/mol. Its IUPAC name is 9-ethyl-2-thionitroso-1H-purin-6-one.

Molecular Properties

Compound Name9-ethyl-2-thionitroso-1H-purin-6-one
PubChem CID137201377
Molecular FormulaC7H7N5OS
Molecular Weight209.23 g/mol
Exact Mass209.04
IUPAC Name9-ethyl-2-thionitroso-1H-purin-6-one
SMILESCCn1cnc2c(=O)[nH]c(N=S)nc21
InChIInChI=1S/C7H7N5OS/c1-2-12-3-8-4-5(12)9-7(11-14)10-6(4)13/h3H,2H2,1H3,(H,9,10,13)
InChIKeyHIKBHPZJUCGDAO-UHFFFAOYSA-N
XLogP0.50
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-ethyl-2-thionitroso-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-9-ethyl-1H-purin-6-one
CID 135415584
N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide
CID 177315695
9-ethyl-1H-purin-6-one
CID 135421831
N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide
CID 136711696
2-amino-9-octyl-1H-purin-6-one
CID 135415590
N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide
CID 136968646
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 169440039
3-ethyl-6-methylidene-5,7-dihydroimidazo[1,2-a]purin-9-one
CID 163651085
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-2-thionitroso-1H-purin-6-one?
The IUPAC name of 9-ethyl-2-thionitroso-1H-purin-6-one (CID 137201377) is 9-ethyl-2-thionitroso-1H-purin-6-one.
What is the SMILES notation for 9-ethyl-2-thionitroso-1H-purin-6-one?
The canonical SMILES for 9-ethyl-2-thionitroso-1H-purin-6-one is CCn1cnc2c(=O)[nH]c(N=S)nc21.
What is the InChIKey of 9-ethyl-2-thionitroso-1H-purin-6-one?
The InChIKey is HIKBHPZJUCGDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5OS/c1-2-12-3-8-4-5(12)9-7(11-14)10-6(4)13/h3H,2H2,1H3,(H,9,10,13).
What are the key properties of 9-ethyl-2-thionitroso-1H-purin-6-one?
9-ethyl-2-thionitroso-1H-purin-6-one has a molecular weight of 209.23 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-2-thionitroso-1H-purin-6-one is sourced from PubChem (CID 137201377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).