2-[(E)-[[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]benzonitrile

C18H18N8O4 — CID 166042332

IUPAC2-[(E)-[[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]benzonitrile
SMILESN#Cc1ccccc1/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c2n1
InChIInChI=1S/C18H18N8O4/c19-5-9-3-1-2-4-10(9)6-22-25-18-23-15(20)12-16(24-18)26(8-21-12)17-14(29)13(28)11(7-27)30-17/h1-4,6,8,11,13-14,17,27-29H,7H2,(H3,20,23,24,25)/b22-6+/t11-,13?,14+,17-/m1/s1
InChIKeyORLWPRGZVCSJEU-CPLOWFIESA-N
MW410.39 g/mol
LogP-0.66
Rot. Bonds5

About 2-[(E)-[[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]benzonitrile

2-[(E)-[[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]benzonitrile (PubChem CID 166042332) has the molecular formula C18H18N8O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-[(E)-[[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-[[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]benzonitrile
PubChem CID166042332
Molecular FormulaC18H18N8O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Name2-[(E)-[[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]benzonitrile
SMILESN#Cc1ccccc1/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c2n1
InChIInChI=1S/C18H18N8O4/c19-5-9-3-1-2-4-10(9)6-22-25-18-23-15(20)12-16(24-18)26(8-21-12)17-14(29)13(28)11(7-27)30-17/h1-4,6,8,11,13-14,17,27-29H,7H2,(H3,20,23,24,25)/b22-6+/t11-,13?,14+,17-/m1/s1
InChIKeyORLWPRGZVCSJEU-CPLOWFIESA-N
XLogP-0.66
TPSA187.72 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 5-0.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-[[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]benzonitrile 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

(3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876729
(2R,3R,4S,5R)-2-[6-amino-2-(2-benzylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66850470
(2R,5R)-2-[6-amino-2-[2-(naphthalen-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67828825
(2R,3R,4S,5R)-2-[6-amino-2-[2-[(4-bromophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67828983
2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 19104773
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10318729
(2R,3R,4S,5R)-2-[6-amino-2-[2-(pyridin-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67828974
(2R,3R,4S,5R)-2-[6-amino-2-[2-(thiophen-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67829182
(2R,4R,5R)-2-[6-amino-2-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 166042320
(2R,3R,4S,5R)-2-[6-amino-2-[2-(pyrazin-2-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67829224
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]benzonitrile?
The IUPAC name of 2-[(E)-[[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]benzonitrile (CID 166042332) is 2-[(E)-[[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]benzonitrile.
What is the SMILES notation for 2-[(E)-[[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]benzonitrile?
The canonical SMILES for 2-[(E)-[[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]benzonitrile is N#Cc1ccccc1/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c2n1.
What is the InChIKey of 2-[(E)-[[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]benzonitrile?
The InChIKey is ORLWPRGZVCSJEU-CPLOWFIESA-N. The full InChI is InChI=1S/C18H18N8O4/c19-5-9-3-1-2-4-10(9)6-22-25-18-23-15(20)12-16(24-18)26(8-21-12)17-14(29)13(28)11(7-27)30-17/h1-4,6,8,11,13-14,17,27-29H,7H2,(H3,20,23,24,25)/b22-6+/t11-,13?,14+,17-/m1/s1.
What are the key properties of 2-[(E)-[[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]benzonitrile?
2-[(E)-[[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]benzonitrile has a molecular weight of 410.39 g/mol, XLogP of -0.66, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]benzonitrile is sourced from PubChem (CID 166042332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).