N-[9-[(2S,3S,4R,5R)-2-(2-cyanoethoxysulfanylphosphanyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

C21H23N6O7PS — CID 163214002

IUPACN-[9-[(2S,3S,4R,5R)-2-(2-cyanoethoxysulfanylphosphanyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCO[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(PSOCCC#N)n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C21H23N6O7PS/c1-32-20(31)16(29)14(10-28)34-21(20,35-36-33-9-5-8-22)27-12-25-15-17(23-11-24-18(15)27)26-19(30)13-6-3-2-4-7-13/h2-4,6-7,11-12,14,16,28-29,31,35H,5,9-10H2,1H3,(H,23,24,26,30)/t14-,16-,20+,21+/m1/s1
InChIKeyJMVIUDFURHNVEL-GNBIQWSPSA-N
MW534.49 g/mol
LogP0.95
Rot. Bonds10

About N-[9-[(2S,3S,4R,5R)-2-(2-cyanoethoxysulfanylphosphanyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2S,3S,4R,5R)-2-(2-cyanoethoxysulfanylphosphanyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 163214002) has the molecular formula C21H23N6O7PS and a molecular weight of 534.49 g/mol. Its IUPAC name is N-[9-[(2S,3S,4R,5R)-2-(2-cyanoethoxysulfanylphosphanyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2S,3S,4R,5R)-2-(2-cyanoethoxysulfanylphosphanyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID163214002
Molecular FormulaC21H23N6O7PS
Molecular Weight534.49 g/mol
Exact Mass534.11
IUPAC NameN-[9-[(2S,3S,4R,5R)-2-(2-cyanoethoxysulfanylphosphanyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCO[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(PSOCCC#N)n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C21H23N6O7PS/c1-32-20(31)16(29)14(10-28)34-21(20,35-36-33-9-5-8-22)27-12-25-15-17(23-11-24-18(15)27)26-19(30)13-6-3-2-4-7-13/h2-4,6-7,11-12,14,16,28-29,31,35H,5,9-10H2,1H3,(H,23,24,26,30)/t14-,16-,20+,21+/m1/s1
InChIKeyJMVIUDFURHNVEL-GNBIQWSPSA-N
XLogP0.95
TPSA184.87 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.49
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
CID 142636813
[(2R)-4-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 174115802
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[(1S,3R)-6-(2-cyanoethoxyphosphanyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide
CID 166888118
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,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
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
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 138552775
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 159829010
N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 135188866

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2S,3S,4R,5R)-2-(2-cyanoethoxysulfanylphosphanyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2S,3S,4R,5R)-2-(2-cyanoethoxysulfanylphosphanyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (CID 163214002) is N-[9-[(2S,3S,4R,5R)-2-(2-cyanoethoxysulfanylphosphanyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2S,3S,4R,5R)-2-(2-cyanoethoxysulfanylphosphanyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2S,3S,4R,5R)-2-(2-cyanoethoxysulfanylphosphanyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is CO[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(PSOCCC#N)n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of N-[9-[(2S,3S,4R,5R)-2-(2-cyanoethoxysulfanylphosphanyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is JMVIUDFURHNVEL-GNBIQWSPSA-N. The full InChI is InChI=1S/C21H23N6O7PS/c1-32-20(31)16(29)14(10-28)34-21(20,35-36-33-9-5-8-22)27-12-25-15-17(23-11-24-18(15)27)26-19(30)13-6-3-2-4-7-13/h2-4,6-7,11-12,14,16,28-29,31,35H,5,9-10H2,1H3,(H,23,24,26,30)/t14-,16-,20+,21+/m1/s1.
What are the key properties of N-[9-[(2S,3S,4R,5R)-2-(2-cyanoethoxysulfanylphosphanyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2S,3S,4R,5R)-2-(2-cyanoethoxysulfanylphosphanyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 534.49 g/mol, XLogP of 0.95, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2S,3S,4R,5R)-2-(2-cyanoethoxysulfanylphosphanyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 163214002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).