(Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal

C8H6N4O2 — CID 137177105

IUPAC(Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal
SMILESO=C/C(=C\O)c1ncnc2nc[nH]c12
InChIInChI=1S/C8H6N4O2/c13-1-5(2-14)6-7-8(11-3-9-6)12-4-10-7/h1-4,13H,(H,9,10,11,12)/b5-1+
InChIKeyZACIMENUFZARLI-ORCRQEGFSA-N
MW190.16 g/mol
LogP0.45
Rot. Bonds2

About (Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal

(Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal (PubChem CID 137177105) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal
PubChem CID137177105
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Name(Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal
SMILESO=C/C(=C\O)c1ncnc2nc[nH]c12
InChIInChI=1S/C8H6N4O2/c13-1-5(2-14)6-7-8(11-3-9-6)12-4-10-7/h1-4,13H,(H,9,10,11,12)/b5-1+
InChIKeyZACIMENUFZARLI-ORCRQEGFSA-N
XLogP0.45
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal
CID 135538595
(E)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal
CID 135816761
(NE)-N-(7H-purin-6-ylmethylidene)hydroxylamine
CID 137012777
ethyl (Z)-3-amino-2-(7H-purin-6-yl)prop-2-enoate
CID 13486110
6-(1-ethoxyethenyl)-7H-purine
CID 18670312
(3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid
CID 154910539
4-(7H-purin-6-yl)piperazine-1-carbaldehyde
CID 118720796
6-chloro-7H-purine
CID 5359277
6-chloro-7H-purine
CID 53349102
6-chloro-7H-purine;propan-2-one
CID 87503855
N-(7H-purin-6-yl)hydroxylamine
CID 21876
methanol;7H-purin-6-amine
CID 67194832

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal?
The IUPAC name of (Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal (CID 137177105) is (Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal.
What is the SMILES notation for (Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal?
The canonical SMILES for (Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal is O=C/C(=C\O)c1ncnc2nc[nH]c12.
What is the InChIKey of (Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal?
The InChIKey is ZACIMENUFZARLI-ORCRQEGFSA-N. The full InChI is InChI=1S/C8H6N4O2/c13-1-5(2-14)6-7-8(11-3-9-6)12-4-10-7/h1-4,13H,(H,9,10,11,12)/b5-1+.
What are the key properties of (Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal?
(Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal has a molecular weight of 190.16 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal is sourced from PubChem (CID 137177105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).