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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Related Compounds

3-[(8-methyl-7H-purin-2-yl)amino]prop-1-en-1-ol
CID 70470329
2-[(7H-purin-2-ylamino)methyl]phenol
CID 161411185
4-[3-(7H-purin-2-ylamino)propyl]benzene-1,2-diol
CID 139958757
N-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7H-purin-2-amine
CID 141225935
N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine
CID 157079623
N-(3-methylbut-1-ynyl)-7H-purin-2-amine
CID 126664212
2-chloro-7H-purine;hydrobromide
CID 172776309
methyl 2-(7H-purin-2-ylsulfanyl)acetate
CID 67767931
2-(2,2-dimethylpropoxy)-7H-purine
CID 68938399
7H-purine-2-carboxylic acid;hydrochloride
CID 162322232
7H-purine-2-sulfonamide
CID 3276405
dihydroxy(oxo)phosphanium;2-ethenyl-7H-purine
CID 67035770

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).