1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione

C13H22N4O3 — CID 170401978

IUPAC1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESC[C@H](O)CCCCN1C(=O)C2C(N=CN2C)N(C)C1=O
InChIInChI=1S/C13H22N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-11,18H,4-7H2,1-3H3/t9-,10?,11?/m0/s1
InChIKeyABQKOWJTRUTQCU-WHXUTIOJSA-N
MW282.34 g/mol
LogP0.10
Rot. Bonds5

About 1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione

1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 170401978) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID170401978
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESC[C@H](O)CCCCN1C(=O)C2C(N=CN2C)N(C)C1=O
InChIInChI=1S/C13H22N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-11,18H,4-7H2,1-3H3/t9-,10?,11?/m0/s1
InChIKeyABQKOWJTRUTQCU-WHXUTIOJSA-N
XLogP0.10
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione 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 1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione (CID 170401978) is 1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione is C[C@H](O)CCCCN1C(=O)C2C(N=CN2C)N(C)C1=O.
What is the InChIKey of 1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is ABQKOWJTRUTQCU-WHXUTIOJSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-11,18H,4-7H2,1-3H3/t9-,10?,11?/m0/s1.
What are the key properties of 1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 282.34 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-hydroxyhexyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 170401978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).