3-purin-9-ylheptan-1-ol

C12H18N4O — CID 156697628

IUPAC3-purin-9-ylheptan-1-ol
SMILESCCCCC(CCO)n1cnc2cncnc21
InChIInChI=1S/C12H18N4O/c1-2-3-4-10(5-6-17)16-9-15-11-7-13-8-14-12(11)16/h7-10,17H,2-6H2,1H3
InChIKeyYCQXKFKZAJOLAQ-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.94
Rot. Bonds6

About 3-purin-9-ylheptan-1-ol

3-purin-9-ylheptan-1-ol (PubChem CID 156697628) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-purin-9-ylheptan-1-ol.

Molecular Properties

Compound Name3-purin-9-ylheptan-1-ol
PubChem CID156697628
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name3-purin-9-ylheptan-1-ol
SMILESCCCCC(CCO)n1cnc2cncnc21
InChIInChI=1S/C12H18N4O/c1-2-3-4-10(5-6-17)16-9-15-11-7-13-8-14-12(11)16/h7-10,17H,2-6H2,1H3
InChIKeyYCQXKFKZAJOLAQ-UHFFFAOYSA-N
XLogP1.94
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-purin-9-ylheptan-1-ol?
The IUPAC name of 3-purin-9-ylheptan-1-ol (CID 156697628) is 3-purin-9-ylheptan-1-ol.
What is the SMILES notation for 3-purin-9-ylheptan-1-ol?
The canonical SMILES for 3-purin-9-ylheptan-1-ol is CCCCC(CCO)n1cnc2cncnc21.
What is the InChIKey of 3-purin-9-ylheptan-1-ol?
The InChIKey is YCQXKFKZAJOLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-2-3-4-10(5-6-17)16-9-15-11-7-13-8-14-12(11)16/h7-10,17H,2-6H2,1H3.
What are the key properties of 3-purin-9-ylheptan-1-ol?
3-purin-9-ylheptan-1-ol has a molecular weight of 234.30 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-purin-9-ylheptan-1-ol is sourced from PubChem (CID 156697628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).