6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one

C15H17N5O2S — CID 175203948

IUPAC6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one
SMILESCCCSOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C15H17N5O2S/c1-2-8-23-22-14-18-12(16)11-13(19-14)20(15(21)17-11)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,17,21)(H2,16,18,19)
InChIKeyPVHXEANUDJQDCG-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.19
Rot. Bonds6

About 6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one

6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one (PubChem CID 175203948) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one
PubChem CID175203948
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one
SMILESCCCSOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C15H17N5O2S/c1-2-8-23-22-14-18-12(16)11-13(19-14)20(15(21)17-11)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,17,21)(H2,16,18,19)
InChIKeyPVHXEANUDJQDCG-UHFFFAOYSA-N
XLogP2.19
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-9-benzyl-2-(2-methylsulfanylethoxy)-7H-purin-8-one
CID 18332805
6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one
CID 67104792
6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one
CID 175036107
2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid
CID 59382538
6-amino-9-benzyl-2-butyl-7H-purin-8-one
CID 11779385
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
CID 66921112
6-amino-9-benzyl-N-ethyl-8-oxo-7H-purine-2-carboxamide
CID 11977604
6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 25071771
ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate
CID 67263274
6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-carboxamide
CID 11977603
6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane
CID 175066439

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one (CID 175203948) is 6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one is CCCSOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one?
The InChIKey is PVHXEANUDJQDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-2-8-23-22-14-18-12(16)11-13(19-14)20(15(21)17-11)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,17,21)(H2,16,18,19).
What are the key properties of 6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one?
6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one has a molecular weight of 331.40 g/mol, XLogP of 2.19, 6 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-propylsulfanyloxy-7H-purin-8-one is sourced from PubChem (CID 175203948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).