2-amino-3-benzylsulfanyl-7-propan-2-ylpurin-6-one

C15H17N5OS — CID 140547678

IUPAC2-amino-3-benzylsulfanyl-7-propan-2-ylpurin-6-one
SMILESCC(C)n1cnc2c1c(=O)nc(N)n2SCc1ccccc1
InChIInChI=1S/C15H17N5OS/c1-10(2)19-9-17-13-12(19)14(21)18-15(16)20(13)22-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H2,16,18,21)
InChIKeyRCFCRQFKSILHII-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.45
Rot. Bonds4

About 2-amino-3-benzylsulfanyl-7-propan-2-ylpurin-6-one

2-amino-3-benzylsulfanyl-7-propan-2-ylpurin-6-one (PubChem CID 140547678) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-amino-3-benzylsulfanyl-7-propan-2-ylpurin-6-one.

Molecular Properties

Compound Name2-amino-3-benzylsulfanyl-7-propan-2-ylpurin-6-one
PubChem CID140547678
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name2-amino-3-benzylsulfanyl-7-propan-2-ylpurin-6-one
SMILESCC(C)n1cnc2c1c(=O)nc(N)n2SCc1ccccc1
InChIInChI=1S/C15H17N5OS/c1-10(2)19-9-17-13-12(19)14(21)18-15(16)20(13)22-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H2,16,18,21)
InChIKeyRCFCRQFKSILHII-UHFFFAOYSA-N
XLogP2.45
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-1-benzylsulfanyl-7H-purin-6-one
CID 21115330
6-benzylsulfanyl-9-propan-2-ylpurine
CID 71424669
1-benzylsulfanylpyrrole-2,5-diol
CID 54176954
1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione
CID 60529422
5-benzyl-3-propan-2-ylpyrimidin-4-one
CID 58170128
6-chloro-9-(1-phenylpropan-2-yl)purine
CID 21152107
2-amino-7-propan-2-yl-1H-purin-6-one
CID 135618536
7-(2-phenylethyl)-3-propan-2-ylpurine-2,6-dione
CID 175239841
N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine
CID 82460318
1-benzylsulfanyl-3-methyl-1,2,4-triazole
CID 56612261
3-benzylsulfanyl-1-propan-2-ylsulfinylpyrazole
CID 170607572
2-(7-chloro-1-propan-2-ylbenzimidazol-5-yl)ethanamine
CID 83897839

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-benzylsulfanyl-7-propan-2-ylpurin-6-one?
The IUPAC name of 2-amino-3-benzylsulfanyl-7-propan-2-ylpurin-6-one (CID 140547678) is 2-amino-3-benzylsulfanyl-7-propan-2-ylpurin-6-one.
What is the SMILES notation for 2-amino-3-benzylsulfanyl-7-propan-2-ylpurin-6-one?
The canonical SMILES for 2-amino-3-benzylsulfanyl-7-propan-2-ylpurin-6-one is CC(C)n1cnc2c1c(=O)nc(N)n2SCc1ccccc1.
What is the InChIKey of 2-amino-3-benzylsulfanyl-7-propan-2-ylpurin-6-one?
The InChIKey is RCFCRQFKSILHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-10(2)19-9-17-13-12(19)14(21)18-15(16)20(13)22-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H2,16,18,21).
What are the key properties of 2-amino-3-benzylsulfanyl-7-propan-2-ylpurin-6-one?
2-amino-3-benzylsulfanyl-7-propan-2-ylpurin-6-one has a molecular weight of 315.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-benzylsulfanyl-7-propan-2-ylpurin-6-one is sourced from PubChem (CID 140547678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).