8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione

C12H18N4O3 — CID 54052598

IUPAC8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(CCCCCCCO)nc2[nH]1
InChIInChI=1S/C12H18N4O3/c17-7-5-3-1-2-4-6-8-13-9-10(14-8)15-12(19)16-11(9)18/h17H,1-7H2,(H3,13,14,15,16,18,19)
InChIKeyLTYVUKRUAAVFEJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.42
Rot. Bonds7

About 8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione

8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione (PubChem CID 54052598) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione
PubChem CID54052598
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(CCCCCCCO)nc2[nH]1
InChIInChI=1S/C12H18N4O3/c17-7-5-3-1-2-4-6-8-13-9-10(14-8)15-12(19)16-11(9)18/h17H,1-7H2,(H3,13,14,15,16,18,19)
InChIKeyLTYVUKRUAAVFEJ-UHFFFAOYSA-N
XLogP0.42
TPSA114.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione (CID 54052598) is 8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]c(CCCCCCCO)nc2[nH]1.
What is the InChIKey of 8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is LTYVUKRUAAVFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c17-7-5-3-1-2-4-6-8-13-9-10(14-8)15-12(19)16-11(9)18/h17H,1-7H2,(H3,13,14,15,16,18,19).
What are the key properties of 8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione?
8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 266.30 g/mol, XLogP of 0.42, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 54052598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).