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

C12H11N5OS — CID 11119250

IUPAC6-amino-9-benzyl-2-sulfanylidene-1,7-dihydropurin-8-one
SMILESNc1[nH]c(=S)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C12H11N5OS/c13-9-8-10(16-11(19)15-9)17(12(18)14-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,18)(H3,13,15,16,19)
InChIKeyYVHWMATXRMXZJI-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.41
Rot. Bonds2

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

6-amino-9-benzyl-2-sulfanylidene-1,7-dihydropurin-8-one (PubChem CID 11119250) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 6-amino-9-benzyl-2-sulfanylidene-1,7-dihydropurin-8-one.

Molecular Properties

Compound Name6-amino-9-benzyl-2-sulfanylidene-1,7-dihydropurin-8-one
PubChem CID11119250
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name6-amino-9-benzyl-2-sulfanylidene-1,7-dihydropurin-8-one
SMILESNc1[nH]c(=S)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C12H11N5OS/c13-9-8-10(16-11(19)15-9)17(12(18)14-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,18)(H3,13,15,16,19)
InChIKeyYVHWMATXRMXZJI-UHFFFAOYSA-N
XLogP1.41
TPSA92.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.41
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 6-amino-9-benzyl-2-sulfanylidene-1,7-dihydropurin-8-one?
The IUPAC name of 6-amino-9-benzyl-2-sulfanylidene-1,7-dihydropurin-8-one (CID 11119250) is 6-amino-9-benzyl-2-sulfanylidene-1,7-dihydropurin-8-one.
What is the SMILES notation for 6-amino-9-benzyl-2-sulfanylidene-1,7-dihydropurin-8-one?
The canonical SMILES for 6-amino-9-benzyl-2-sulfanylidene-1,7-dihydropurin-8-one is Nc1[nH]c(=S)nc2c1[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 6-amino-9-benzyl-2-sulfanylidene-1,7-dihydropurin-8-one?
The InChIKey is YVHWMATXRMXZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c13-9-8-10(16-11(19)15-9)17(12(18)14-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,18)(H3,13,15,16,19).
What are the key properties of 6-amino-9-benzyl-2-sulfanylidene-1,7-dihydropurin-8-one?
6-amino-9-benzyl-2-sulfanylidene-1,7-dihydropurin-8-one has a molecular weight of 273.32 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-2-sulfanylidene-1,7-dihydropurin-8-one is sourced from PubChem (CID 11119250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).