2-amino-7-methyl-8-sulfanylidene-1,9-dihydropurin-6-one

C6H7N5OS — CID 135848332

IUPAC2-amino-7-methyl-8-sulfanylidene-1,9-dihydropurin-6-one
SMILESCn1c(=S)[nH]c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C6H7N5OS/c1-11-2-3(9-6(11)13)8-5(7)10-4(2)12/h1H3,(H4,7,8,9,10,12,13)
InChIKeyZEWZKTQQADEFHC-UHFFFAOYSA-N
MW197.22 g/mol
LogP-0.10
Rot. Bonds

About 2-amino-7-methyl-8-sulfanylidene-1,9-dihydropurin-6-one

2-amino-7-methyl-8-sulfanylidene-1,9-dihydropurin-6-one (PubChem CID 135848332) has the molecular formula C6H7N5OS and a molecular weight of 197.22 g/mol. Its IUPAC name is 2-amino-7-methyl-8-sulfanylidene-1,9-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-7-methyl-8-sulfanylidene-1,9-dihydropurin-6-one
PubChem CID135848332
Molecular FormulaC6H7N5OS
Molecular Weight197.22 g/mol
Exact Mass197.04
IUPAC Name2-amino-7-methyl-8-sulfanylidene-1,9-dihydropurin-6-one
SMILESCn1c(=S)[nH]c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C6H7N5OS/c1-11-2-3(9-6(11)13)8-5(7)10-4(2)12/h1H3,(H4,7,8,9,10,12,13)
InChIKeyZEWZKTQQADEFHC-UHFFFAOYSA-N
XLogP-0.10
TPSA92.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methyl-8-sulfanylidene-1,9-dihydropurin-6-one?
The IUPAC name of 2-amino-7-methyl-8-sulfanylidene-1,9-dihydropurin-6-one (CID 135848332) is 2-amino-7-methyl-8-sulfanylidene-1,9-dihydropurin-6-one.
What is the SMILES notation for 2-amino-7-methyl-8-sulfanylidene-1,9-dihydropurin-6-one?
The canonical SMILES for 2-amino-7-methyl-8-sulfanylidene-1,9-dihydropurin-6-one is Cn1c(=S)[nH]c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-7-methyl-8-sulfanylidene-1,9-dihydropurin-6-one?
The InChIKey is ZEWZKTQQADEFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5OS/c1-11-2-3(9-6(11)13)8-5(7)10-4(2)12/h1H3,(H4,7,8,9,10,12,13).
What are the key properties of 2-amino-7-methyl-8-sulfanylidene-1,9-dihydropurin-6-one?
2-amino-7-methyl-8-sulfanylidene-1,9-dihydropurin-6-one has a molecular weight of 197.22 g/mol, XLogP of -0.10, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methyl-8-sulfanylidene-1,9-dihydropurin-6-one is sourced from PubChem (CID 135848332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).