N-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide

C16H25N5O5S — CID 146370296

IUPACN-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide
SMILESCCCCC(=O)NCCCn1c(=O)n(C)c(=O)c2c1nc(S(C)(=O)=O)n2C
InChIInChI=1S/C16H25N5O5S/c1-5-6-8-11(22)17-9-7-10-21-13-12(14(23)20(3)16(21)24)19(2)15(18-13)27(4,25)26/h5-10H2,1-4H3,(H,17,22)
InChIKeyZMEWYJSYEGXMBL-UHFFFAOYSA-N
MW399.47 g/mol
LogP-0.47
Rot. Bonds8

About N-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide

N-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide (PubChem CID 146370296) has the molecular formula C16H25N5O5S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide.

Molecular Properties

Compound NameN-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide
PubChem CID146370296
Molecular FormulaC16H25N5O5S
Molecular Weight399.47 g/mol
Exact Mass399.16
IUPAC NameN-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide
SMILESCCCCC(=O)NCCCn1c(=O)n(C)c(=O)c2c1nc(S(C)(=O)=O)n2C
InChIInChI=1S/C16H25N5O5S/c1-5-6-8-11(22)17-9-7-10-21-13-12(14(23)20(3)16(21)24)19(2)15(18-13)27(4,25)26/h5-10H2,1-4H3,(H,17,22)
InChIKeyZMEWYJSYEGXMBL-UHFFFAOYSA-N
XLogP-0.47
TPSA125.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide with MolForge

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

Launch Full Analysis

Related Compounds

1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione
CID 940119
N-[2-[[7-[2-(tert-butylamino)-2-oxoethyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]pentanamide
CID 3226588
N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide
CID 146283134
N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 37346021
3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione
CID 146282996
3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione
CID 82464795
7-(2-aminoethyl)-3-butyl-8-ethyl-1-methylpurine-2,6-dione
CID 82465901
N-[7-(pentanoylamino)heptyl]pentanamide
CID 4139658
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide
CID 146282966
N-tetradecylpentanamide
CID 87172595
N-[3-[3,5-bis[3-[(2-hydroxyacetyl)amino]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl]-2-hydroxyacetamide
CID 59245387

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide?
The IUPAC name of N-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide (CID 146370296) is N-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide.
What is the SMILES notation for N-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide?
The canonical SMILES for N-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide is CCCCC(=O)NCCCn1c(=O)n(C)c(=O)c2c1nc(S(C)(=O)=O)n2C.
What is the InChIKey of N-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide?
The InChIKey is ZMEWYJSYEGXMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O5S/c1-5-6-8-11(22)17-9-7-10-21-13-12(14(23)20(3)16(21)24)19(2)15(18-13)27(4,25)26/h5-10H2,1-4H3,(H,17,22).
What are the key properties of N-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide?
N-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide has a molecular weight of 399.47 g/mol, XLogP of -0.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide is sourced from PubChem (CID 146370296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).