(E)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal

C9H7N5O2 — CID 135816761

IUPAC(E)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal
SMILESO=CC(/C=N/c1ncnc2nc[nH]c12)=C/O
InChIInChI=1S/C9H7N5O2/c15-2-6(3-16)1-10-8-7-9(12-4-11-7)14-5-13-8/h1-5,15H,(H,11,12,13,14)/b6-2+,10-1+
InChIKeyFRCMZGRHGVARLM-PKXIFUIISA-N
MW217.19 g/mol
LogP0.70
Rot. Bonds3

About (E)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal

(E)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal (PubChem CID 135816761) has the molecular formula C9H7N5O2 and a molecular weight of 217.19 g/mol. Its IUPAC name is (E)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal
PubChem CID135816761
Molecular FormulaC9H7N5O2
Molecular Weight217.19 g/mol
Exact Mass217.06
IUPAC Name(E)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal
SMILESO=CC(/C=N/c1ncnc2nc[nH]c12)=C/O
InChIInChI=1S/C9H7N5O2/c15-2-6(3-16)1-10-8-7-9(12-4-11-7)14-5-13-8/h1-5,15H,(H,11,12,13,14)/b6-2+,10-1+
InChIKeyFRCMZGRHGVARLM-PKXIFUIISA-N
XLogP0.70
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal
CID 135538595
(Z)-3-hydroxy-2-(7H-purin-6-yl)prop-2-enal
CID 137177105
(NE)-N-(7H-purin-6-ylmethylidene)hydroxylamine
CID 137012777
6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione
CID 1425165
6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 137123939
6-chloro-7H-purine
CID 53349102
6-chloro-7H-purine
CID 5359277
6-chloro-7H-purine;propan-2-one
CID 87503855
7H-purine-6-sulfinate
CID 44538474
(Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid
CID 10376244
N-(7H-purin-6-yl)hydroxylamine
CID 21876
methanol;7H-purin-6-amine
CID 67194832

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal?
The IUPAC name of (E)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal (CID 135816761) is (E)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal.
What is the SMILES notation for (E)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal?
The canonical SMILES for (E)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal is O=CC(/C=N/c1ncnc2nc[nH]c12)=C/O.
What is the InChIKey of (E)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal?
The InChIKey is FRCMZGRHGVARLM-PKXIFUIISA-N. The full InChI is InChI=1S/C9H7N5O2/c15-2-6(3-16)1-10-8-7-9(12-4-11-7)14-5-13-8/h1-5,15H,(H,11,12,13,14)/b6-2+,10-1+.
What are the key properties of (E)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal?
(E)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal has a molecular weight of 217.19 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal is sourced from PubChem (CID 135816761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).