N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide

C20H25N5O3S — CID 122671767

IUPACN-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide
SMILESCCCCC(=O)Nc1nc(S(=O)CCC)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C20H25N5O3S/c1-3-5-11-15(26)21-17-16-18(24-19(23-17)29(28)12-4-2)25(20(27)22-16)13-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H,22,27)(H,21,23,24,26)
InChIKeyXJEVQCHAETXVIB-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.81
Rot. Bonds9

About N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide

N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide (PubChem CID 122671767) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide.

Molecular Properties

Compound NameN-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide
PubChem CID122671767
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC NameN-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide
SMILESCCCCC(=O)Nc1nc(S(=O)CCC)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C20H25N5O3S/c1-3-5-11-15(26)21-17-16-18(24-19(23-17)29(28)12-4-2)25(20(27)22-16)13-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H,22,27)(H,21,23,24,26)
InChIKeyXJEVQCHAETXVIB-UHFFFAOYSA-N
XLogP2.81
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide?
The IUPAC name of N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide (CID 122671767) is N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide.
What is the SMILES notation for N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide?
The canonical SMILES for N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide is CCCCC(=O)Nc1nc(S(=O)CCC)nc2c1[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide?
The InChIKey is XJEVQCHAETXVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-3-5-11-15(26)21-17-16-18(24-19(23-17)29(28)12-4-2)25(20(27)22-16)13-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H,22,27)(H,21,23,24,26).
What are the key properties of N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide?
N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide has a molecular weight of 415.52 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide is sourced from PubChem (CID 122671767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).