9-(3-hydroxypropoxy)-7H-purin-8-one

C8H10N4O3 — CID 118418547

IUPAC9-(3-hydroxypropoxy)-7H-purin-8-one
SMILESO=c1[nH]c2cncnc2n1OCCCO
InChIInChI=1S/C8H10N4O3/c13-2-1-3-15-12-7-6(11-8(12)14)4-9-5-10-7/h4-5,13H,1-3H2,(H,11,14)
InChIKeyIHRQLWLKJJUBPF-UHFFFAOYSA-N
MW210.19 g/mol
LogP-1.07
Rot. Bonds4

About 9-(3-hydroxypropoxy)-7H-purin-8-one

9-(3-hydroxypropoxy)-7H-purin-8-one (PubChem CID 118418547) has the molecular formula C8H10N4O3 and a molecular weight of 210.19 g/mol. Its IUPAC name is 9-(3-hydroxypropoxy)-7H-purin-8-one.

Molecular Properties

Compound Name9-(3-hydroxypropoxy)-7H-purin-8-one
PubChem CID118418547
Molecular FormulaC8H10N4O3
Molecular Weight210.19 g/mol
Exact Mass210.08
IUPAC Name9-(3-hydroxypropoxy)-7H-purin-8-one
SMILESO=c1[nH]c2cncnc2n1OCCCO
InChIInChI=1S/C8H10N4O3/c13-2-1-3-15-12-7-6(11-8(12)14)4-9-5-10-7/h4-5,13H,1-3H2,(H,11,14)
InChIKeyIHRQLWLKJJUBPF-UHFFFAOYSA-N
XLogP-1.07
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 9-(3-hydroxypropoxy)-7H-purin-8-one?
The IUPAC name of 9-(3-hydroxypropoxy)-7H-purin-8-one (CID 118418547) is 9-(3-hydroxypropoxy)-7H-purin-8-one.
What is the SMILES notation for 9-(3-hydroxypropoxy)-7H-purin-8-one?
The canonical SMILES for 9-(3-hydroxypropoxy)-7H-purin-8-one is O=c1[nH]c2cncnc2n1OCCCO.
What is the InChIKey of 9-(3-hydroxypropoxy)-7H-purin-8-one?
The InChIKey is IHRQLWLKJJUBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3/c13-2-1-3-15-12-7-6(11-8(12)14)4-9-5-10-7/h4-5,13H,1-3H2,(H,11,14).
What are the key properties of 9-(3-hydroxypropoxy)-7H-purin-8-one?
9-(3-hydroxypropoxy)-7H-purin-8-one has a molecular weight of 210.19 g/mol, XLogP of -1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxypropoxy)-7H-purin-8-one is sourced from PubChem (CID 118418547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).