9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one

C18H23N5O2S — CID 122671954

IUPAC9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one
SMILESCCCNc1nc(S(=O)CCC)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C18H23N5O2S/c1-3-10-19-15-14-16(22-17(21-15)26(25)11-4-2)23(18(24)20-14)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,20,24)(H,19,21,22)
InChIKeyOWUFMTCUOJNOCA-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.51
Rot. Bonds8

About 9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one

9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one (PubChem CID 122671954) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one.

Molecular Properties

Compound Name9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one
PubChem CID122671954
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one
SMILESCCCNc1nc(S(=O)CCC)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C18H23N5O2S/c1-3-10-19-15-14-16(22-17(21-15)26(25)11-4-2)23(18(24)20-14)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,20,24)(H,19,21,22)
InChIKeyOWUFMTCUOJNOCA-UHFFFAOYSA-N
XLogP2.51
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one
CID 122671734
N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide
CID 122671767
6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one
CID 122671877
N-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide
CID 122671711
9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one
CID 139454714
6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane
CID 175066439
9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one
CID 122671875
N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide
CID 59601754
6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one
CID 134469160
6-amino-9-benzyl-2-butyl-7H-purin-8-one
CID 11779385
6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one
CID 160881281
6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine
CID 90852703

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one?
The IUPAC name of 9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one (CID 122671954) is 9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one.
What is the SMILES notation for 9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one?
The canonical SMILES for 9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one is CCCNc1nc(S(=O)CCC)nc2c1[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one?
The InChIKey is OWUFMTCUOJNOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-3-10-19-15-14-16(22-17(21-15)26(25)11-4-2)23(18(24)20-14)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,20,24)(H,19,21,22).
What are the key properties of 9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one?
9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one has a molecular weight of 373.48 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one is sourced from PubChem (CID 122671954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).