3-(7H-purin-2-ylamino)prop-1-en-1-ol

C8H9N5O — CID 70134246

IUPAC3-(7H-purin-2-ylamino)prop-1-en-1-ol
SMILESOC=CCNc1ncc2[nH]cnc2n1
InChIInChI=1S/C8H9N5O/c14-3-1-2-9-8-10-4-6-7(13-8)12-5-11-6/h1,3-5,14H,2H2,(H2,9,10,11,12,13)
InChIKeyOLHVBZJYFVJLPW-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.84
Rot. Bonds3

About 3-(7H-purin-2-ylamino)prop-1-en-1-ol

3-(7H-purin-2-ylamino)prop-1-en-1-ol (PubChem CID 70134246) has the molecular formula C8H9N5O and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-(7H-purin-2-ylamino)prop-1-en-1-ol.

Molecular Properties

Compound Name3-(7H-purin-2-ylamino)prop-1-en-1-ol
PubChem CID70134246
Molecular FormulaC8H9N5O
Molecular Weight191.19 g/mol
Exact Mass191.08
IUPAC Name3-(7H-purin-2-ylamino)prop-1-en-1-ol
SMILESOC=CCNc1ncc2[nH]cnc2n1
InChIInChI=1S/C8H9N5O/c14-3-1-2-9-8-10-4-6-7(13-8)12-5-11-6/h1,3-5,14H,2H2,(H2,9,10,11,12,13)
InChIKeyOLHVBZJYFVJLPW-UHFFFAOYSA-N
XLogP0.84
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7H-purin-2-ylamino)prop-1-en-1-ol?
The IUPAC name of 3-(7H-purin-2-ylamino)prop-1-en-1-ol (CID 70134246) is 3-(7H-purin-2-ylamino)prop-1-en-1-ol.
What is the SMILES notation for 3-(7H-purin-2-ylamino)prop-1-en-1-ol?
The canonical SMILES for 3-(7H-purin-2-ylamino)prop-1-en-1-ol is OC=CCNc1ncc2[nH]cnc2n1.
What is the InChIKey of 3-(7H-purin-2-ylamino)prop-1-en-1-ol?
The InChIKey is OLHVBZJYFVJLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O/c14-3-1-2-9-8-10-4-6-7(13-8)12-5-11-6/h1,3-5,14H,2H2,(H2,9,10,11,12,13).
What are the key properties of 3-(7H-purin-2-ylamino)prop-1-en-1-ol?
3-(7H-purin-2-ylamino)prop-1-en-1-ol has a molecular weight of 191.19 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7H-purin-2-ylamino)prop-1-en-1-ol is sourced from PubChem (CID 70134246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).