6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane

C15H19N5O3S — CID 175066439

IUPAC6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane
SMILESCCC.Nc1nc(S(=O)O)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C12H11N5O3S.C3H8/c13-9-8-10(16-11(15-9)21(19)20)17(12(18)14-8)6-7-4-2-1-3-5-7;1-3-2/h1-5H,6H2,(H,14,18)(H,19,20)(H2,13,15,16);3H2,1-2H3
InChIKeyPHHNHHQBVDILPU-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.75
Rot. Bonds3

About 6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane

6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane (PubChem CID 175066439) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane.

Molecular Properties

Compound Name6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane
PubChem CID175066439
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane
SMILESCCC.Nc1nc(S(=O)O)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C12H11N5O3S.C3H8/c13-9-8-10(16-11(15-9)21(19)20)17(12(18)14-8)6-7-4-2-1-3-5-7;1-3-2/h1-5H,6H2,(H,14,18)(H,19,20)(H2,13,15,16);3H2,1-2H3
InChIKeyPHHNHHQBVDILPU-UHFFFAOYSA-N
XLogP1.75
TPSA126.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-9-benzyl-2-butyl-7H-purin-8-one
CID 11779385
6-amino-9-benzyl-N-ethyl-8-oxo-7H-purine-2-carboxamide
CID 11977604
6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-carboxamide
CID 11977603
(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid
CID 11771998
6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one
CID 67104792
6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one
CID 134469160
6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one
CID 160881281
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-sulfonamide
CID 175036793
6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one
CID 18332763
2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid
CID 59382538
6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one
CID 175203948

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane?
The IUPAC name of 6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane (CID 175066439) is 6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane.
What is the SMILES notation for 6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane?
The canonical SMILES for 6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane is CCC.Nc1nc(S(=O)O)nc2c1[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane?
The InChIKey is PHHNHHQBVDILPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3S.C3H8/c13-9-8-10(16-11(15-9)21(19)20)17(12(18)14-8)6-7-4-2-1-3-5-7;1-3-2/h1-5H,6H2,(H,14,18)(H,19,20)(H2,13,15,16);3H2,1-2H3.
What are the key properties of 6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane?
6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane has a molecular weight of 349.42 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane is sourced from PubChem (CID 175066439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).