[(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate

C17H14N6O2S — CID 11079068

IUPAC[(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate
SMILESN#CS[C@@H]1CCO[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C17H14N6O2S/c18-8-26-12-6-7-25-17(12)23-10-21-13-14(19-9-20-15(13)23)22-16(24)11-4-2-1-3-5-11/h1-5,9-10,12,17H,6-7H2,(H,19,20,22,24)/t12-,17-/m1/s1
InChIKeyCXCDHCDMARRUEZ-SJKOYZFVSA-N
MW366.41 g/mol
LogP2.58
Rot. Bonds4

About [(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate

[(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate (PubChem CID 11079068) has the molecular formula C17H14N6O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is [(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate.

Molecular Properties

Compound Name[(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate
PubChem CID11079068
Molecular FormulaC17H14N6O2S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC Name[(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate
SMILESN#CS[C@@H]1CCO[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C17H14N6O2S/c18-8-26-12-6-7-25-17(12)23-10-21-13-14(19-9-20-15(13)23)22-16(24)11-4-2-1-3-5-11/h1-5,9-10,12,17H,6-7H2,(H,19,20,22,24)/t12-,17-/m1/s1
InChIKeyCXCDHCDMARRUEZ-SJKOYZFVSA-N
XLogP2.58
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate 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

N-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide
CID 10576087
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 175295617
N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide
CID 169316311
[(2R,3S)-2-(6-benzamidopurin-9-yl)-4-oxooxolan-3-yl] benzoate
CID 71812556
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide
CID 10971004
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 167636315
N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 127260547

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate?
The IUPAC name of [(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate (CID 11079068) is [(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate.
What is the SMILES notation for [(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate?
The canonical SMILES for [(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate is N#CS[C@@H]1CCO[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of [(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate?
The InChIKey is CXCDHCDMARRUEZ-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H14N6O2S/c18-8-26-12-6-7-25-17(12)23-10-21-13-14(19-9-20-15(13)23)22-16(24)11-4-2-1-3-5-11/h1-5,9-10,12,17H,6-7H2,(H,19,20,22,24)/t12-,17-/m1/s1.
What are the key properties of [(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate?
[(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate has a molecular weight of 366.41 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-(6-benzamidopurin-9-yl)oxolan-3-yl] thiocyanate is sourced from PubChem (CID 11079068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).