(E)-2-(6-aminopurin-9-yl)-3-hydroxyprop-2-enenitrile

C8H6N6O — CID 10774461

IUPAC(E)-2-(6-aminopurin-9-yl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C\O)n1cnc2c(N)ncnc21
InChIInChI=1S/C8H6N6O/c9-1-5(2-15)14-4-13-6-7(10)11-3-12-8(6)14/h2-4,15H,(H2,10,11,12)/b5-2+
InChIKeyNMDUXBVEZLCGHV-GORDUTHDSA-N
MW202.18 g/mol
LogP0.29
Rot. Bonds1

About (E)-2-(6-aminopurin-9-yl)-3-hydroxyprop-2-enenitrile

(E)-2-(6-aminopurin-9-yl)-3-hydroxyprop-2-enenitrile (PubChem CID 10774461) has the molecular formula C8H6N6O and a molecular weight of 202.18 g/mol. Its IUPAC name is (E)-2-(6-aminopurin-9-yl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(6-aminopurin-9-yl)-3-hydroxyprop-2-enenitrile
PubChem CID10774461
Molecular FormulaC8H6N6O
Molecular Weight202.18 g/mol
Exact Mass202.06
IUPAC Name(E)-2-(6-aminopurin-9-yl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C\O)n1cnc2c(N)ncnc21
InChIInChI=1S/C8H6N6O/c9-1-5(2-15)14-4-13-6-7(10)11-3-12-8(6)14/h2-4,15H,(H2,10,11,12)/b5-2+
InChIKeyNMDUXBVEZLCGHV-GORDUTHDSA-N
XLogP0.29
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(6-aminopurin-9-yl)ethanone
CID 56662952
(6-aminopurin-9-yl)urea
CID 57269838
(3S,4Z)-5-(6-aminopurin-9-yl)hepta-4,6-diene-1,3-diol
CID 89348672
(6-aminopurin-9-yl) formate
CID 57250144
1-(6-aminopurin-9-yl)cyclopentan-1-ol
CID 140969390
9-[4,6-bis(6-aminopurin-9-yl)-1,3,5-triazin-2-yl]purin-6-amine
CID 102192385
9-phosphorosopurin-6-amine
CID 57110561
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631
6-amino-N-(4-chlorophenyl)purine-9-carboxamide
CID 134094128
9-[(E)-1-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)prop-1-en-2-yl]purin-6-amine
CID 101419070
(1R,2S,4R)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)-3-methylidenecyclobutane-1-carbonitrile
CID 147729560
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-aminopurin-9-yl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of (E)-2-(6-aminopurin-9-yl)-3-hydroxyprop-2-enenitrile (CID 10774461) is (E)-2-(6-aminopurin-9-yl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (E)-2-(6-aminopurin-9-yl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (E)-2-(6-aminopurin-9-yl)-3-hydroxyprop-2-enenitrile is N#C/C(=C\O)n1cnc2c(N)ncnc21.
What is the InChIKey of (E)-2-(6-aminopurin-9-yl)-3-hydroxyprop-2-enenitrile?
The InChIKey is NMDUXBVEZLCGHV-GORDUTHDSA-N. The full InChI is InChI=1S/C8H6N6O/c9-1-5(2-15)14-4-13-6-7(10)11-3-12-8(6)14/h2-4,15H,(H2,10,11,12)/b5-2+.
What are the key properties of (E)-2-(6-aminopurin-9-yl)-3-hydroxyprop-2-enenitrile?
(E)-2-(6-aminopurin-9-yl)-3-hydroxyprop-2-enenitrile has a molecular weight of 202.18 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6-aminopurin-9-yl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 10774461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).