6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one

C14H15N5OS2 — CID 18332763

IUPAC6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one
SMILESCSCSc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C14H15N5OS2/c1-21-8-22-13-17-11(15)10-12(18-13)19(14(20)16-10)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,16,20)(H2,15,17,18)
InChIKeyKQLIJLXHFDQDGZ-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.16
Rot. Bonds5

About 6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one

6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one (PubChem CID 18332763) has the molecular formula C14H15N5OS2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one
PubChem CID18332763
Molecular FormulaC14H15N5OS2
Molecular Weight333.44 g/mol
Exact Mass333.07
IUPAC Name6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one
SMILESCSCSc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C14H15N5OS2/c1-21-8-22-13-17-11(15)10-12(18-13)19(14(20)16-10)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,16,20)(H2,15,17,18)
InChIKeyKQLIJLXHFDQDGZ-UHFFFAOYSA-N
XLogP2.16
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate
CID 67263274
6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one
CID 18332722
3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid
CID 59382593
6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one
CID 67263339
4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione
CID 25269044
6-amino-9-benzyl-2-(2-methylsulfanylethoxy)-7H-purin-8-one
CID 18332805
methyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate
CID 67263289
6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one
CID 122671795
6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one
CID 134469223
6-amino-9-benzyl-2-butyl-7H-purin-8-one
CID 11779385
6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671882
2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid
CID 59382598

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one?
The IUPAC name of 6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one (CID 18332763) is 6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one is CSCSc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one?
The InChIKey is KQLIJLXHFDQDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS2/c1-21-8-22-13-17-11(15)10-12(18-13)19(14(20)16-10)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,16,20)(H2,15,17,18).
What are the key properties of 6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one?
6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one has a molecular weight of 333.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one is sourced from PubChem (CID 18332763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).