(6S)-2-ethyl-6-(3-methoxypropyl)-4,7-dimethyl-6H-purino[7,8-a]pyrrole-1,3-dione

C16H22N4O3 — CID 11885629

IUPAC(6S)-2-ethyl-6-(3-methoxypropyl)-4,7-dimethyl-6H-purino[7,8-a]pyrrole-1,3-dione
SMILESCCn1c(=O)c2c(nc3n2C=C(C)[C@@H]3CCCOC)n(C)c1=O
InChIInChI=1S/C16H22N4O3/c1-5-19-15(21)12-14(18(3)16(19)22)17-13-11(7-6-8-23-4)10(2)9-20(12)13/h9,11H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyLZEZUKOFYOIPHM-NSHDSACASA-N
MW318.38 g/mol
LogP1.30
Rot. Bonds5

About (6S)-2-ethyl-6-(3-methoxypropyl)-4,7-dimethyl-6H-purino[7,8-a]pyrrole-1,3-dione

(6S)-2-ethyl-6-(3-methoxypropyl)-4,7-dimethyl-6H-purino[7,8-a]pyrrole-1,3-dione (PubChem CID 11885629) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (6S)-2-ethyl-6-(3-methoxypropyl)-4,7-dimethyl-6H-purino[7,8-a]pyrrole-1,3-dione.

Molecular Properties

Compound Name(6S)-2-ethyl-6-(3-methoxypropyl)-4,7-dimethyl-6H-purino[7,8-a]pyrrole-1,3-dione
PubChem CID11885629
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(6S)-2-ethyl-6-(3-methoxypropyl)-4,7-dimethyl-6H-purino[7,8-a]pyrrole-1,3-dione
SMILESCCn1c(=O)c2c(nc3n2C=C(C)[C@@H]3CCCOC)n(C)c1=O
InChIInChI=1S/C16H22N4O3/c1-5-19-15(21)12-14(18(3)16(19)22)17-13-11(7-6-8-23-4)10(2)9-20(12)13/h9,11H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyLZEZUKOFYOIPHM-NSHDSACASA-N
XLogP1.30
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S)-2-ethyl-6-(3-methoxypropyl)-4,7-dimethyl-6H-purino[7,8-a]pyrrole-1,3-dione 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

7-ethyl-1-(2-methoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18593387
8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82465130
(4S)-7-ethyl-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476139
8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione
CID 71396865
8-amino-1,7-diethyl-3-methylpurine-2,6-dione
CID 82464399
1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 82465054
1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione
CID 82466657
1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione
CID 82466508
1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464410
1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione
CID 86292478
6-ethyl-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3162624
(4S)-7-butyl-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476808

Frequently Asked Questions

What is the IUPAC name of (6S)-2-ethyl-6-(3-methoxypropyl)-4,7-dimethyl-6H-purino[7,8-a]pyrrole-1,3-dione?
The IUPAC name of (6S)-2-ethyl-6-(3-methoxypropyl)-4,7-dimethyl-6H-purino[7,8-a]pyrrole-1,3-dione (CID 11885629) is (6S)-2-ethyl-6-(3-methoxypropyl)-4,7-dimethyl-6H-purino[7,8-a]pyrrole-1,3-dione.
What is the SMILES notation for (6S)-2-ethyl-6-(3-methoxypropyl)-4,7-dimethyl-6H-purino[7,8-a]pyrrole-1,3-dione?
The canonical SMILES for (6S)-2-ethyl-6-(3-methoxypropyl)-4,7-dimethyl-6H-purino[7,8-a]pyrrole-1,3-dione is CCn1c(=O)c2c(nc3n2C=C(C)[C@@H]3CCCOC)n(C)c1=O.
What is the InChIKey of (6S)-2-ethyl-6-(3-methoxypropyl)-4,7-dimethyl-6H-purino[7,8-a]pyrrole-1,3-dione?
The InChIKey is LZEZUKOFYOIPHM-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N4O3/c1-5-19-15(21)12-14(18(3)16(19)22)17-13-11(7-6-8-23-4)10(2)9-20(12)13/h9,11H,5-8H2,1-4H3/t11-/m0/s1.
What are the key properties of (6S)-2-ethyl-6-(3-methoxypropyl)-4,7-dimethyl-6H-purino[7,8-a]pyrrole-1,3-dione?
(6S)-2-ethyl-6-(3-methoxypropyl)-4,7-dimethyl-6H-purino[7,8-a]pyrrole-1,3-dione has a molecular weight of 318.38 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-ethyl-6-(3-methoxypropyl)-4,7-dimethyl-6H-purino[7,8-a]pyrrole-1,3-dione is sourced from PubChem (CID 11885629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).