2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-3H-quinazolin-4-one

C15H12N6OS — CID 136911416

IUPAC2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-3H-quinazolin-4-one
SMILESC[C@H](Sc1ncnc2nc[nH]c12)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H12N6OS/c1-8(23-15-11-13(17-6-16-11)18-7-19-15)12-20-10-5-3-2-4-9(10)14(22)21-12/h2-8H,1H3,(H,20,21,22)(H,16,17,18,19)/t8-/m0/s1
InChIKeyMZFQBKDOUJTZLJ-QMMMGPOBSA-N
MW324.37 g/mol
LogP2.44
Rot. Bonds3

About 2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-3H-quinazolin-4-one

2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-3H-quinazolin-4-one (PubChem CID 136911416) has the molecular formula C15H12N6OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-3H-quinazolin-4-one
PubChem CID136911416
Molecular FormulaC15H12N6OS
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC Name2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-3H-quinazolin-4-one
SMILESC[C@H](Sc1ncnc2nc[nH]c12)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H12N6OS/c1-8(23-15-11-13(17-6-16-11)18-7-19-15)12-20-10-5-3-2-4-9(10)14(22)21-12/h2-8H,1H3,(H,20,21,22)(H,16,17,18,19)/t8-/m0/s1
InChIKeyMZFQBKDOUJTZLJ-QMMMGPOBSA-N
XLogP2.44
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-3H-quinazolin-4-one (CID 136911416) is 2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-3H-quinazolin-4-one is C[C@H](Sc1ncnc2nc[nH]c12)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-3H-quinazolin-4-one?
The InChIKey is MZFQBKDOUJTZLJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H12N6OS/c1-8(23-15-11-13(17-6-16-11)18-7-19-15)12-20-10-5-3-2-4-9(10)14(22)21-12/h2-8H,1H3,(H,20,21,22)(H,16,17,18,19)/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-3H-quinazolin-4-one has a molecular weight of 324.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136911416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).