N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide

C37H34F2N11O9PS — CID 162474866

IUPACN-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESN#CCCOP(=S)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)C1O)OC1[C@@H](CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H]1F
InChIInChI=1S/C37H34F2N11O9PS/c38-24-28(52)23(58-36(24)49-18-45-26-30(41-16-43-32(26)49)47-34(53)20-8-3-1-4-9-20)15-56-60(61,55-13-7-12-40)59-29-22(14-51)57-37(25(29)39)50-19-46-27-31(42-17-44-33(27)50)48-35(54)21-10-5-2-6-11-21/h1-6,8-11,16-19,22-25,28-29,36-37,51-52H,7,13-15H2,(H,41,43,47,53)(H,42,44,48,54)/t22-,23-,24+,25+,28?,29?,36-,37-,60?/m1/s1
InChIKeyOUEZPDRICDYLNM-MTYBECSLSA-N
MW877.78 g/mol
LogP3.55
Rot. Bonds15

About N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 162474866) has the molecular formula C37H34F2N11O9PS and a molecular weight of 877.78 g/mol. Its IUPAC name is N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID162474866
Molecular FormulaC37H34F2N11O9PS
Molecular Weight877.78 g/mol
Exact Mass877.20
IUPAC NameN-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
SMILESN#CCCOP(=S)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)C1O)OC1[C@@H](CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H]1F
InChIInChI=1S/C37H34F2N11O9PS/c38-24-28(52)23(58-36(24)49-18-45-26-30(41-16-43-32(26)49)47-34(53)20-8-3-1-4-9-20)15-56-60(61,55-13-7-12-40)59-29-22(14-51)57-37(25(29)39)50-19-46-27-31(42-17-44-33(27)50)48-35(54)21-10-5-2-6-11-21/h1-6,8-11,16-19,22-25,28-29,36-37,51-52H,7,13-15H2,(H,41,43,47,53)(H,42,44,48,54)/t22-,23-,24+,25+,28?,29?,36-,37-,60?/m1/s1
InChIKeyOUEZPDRICDYLNM-MTYBECSLSA-N
XLogP3.55
TPSA255.80 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.78
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

N-[9-[(3R,4R)-5-[[2-cyanoethoxy-[(3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-[2-cyanoethoxy(hydroxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 137167768
N-[9-[(3R,4R)-5-[[2-cyanoethoxy-[(3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 137167763
[(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
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 4-oxopentanoate
CID 139415915
[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 142538795
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 134395473
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 135188866
tert-butyl N-[2-[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 155613888
N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-thiophosphorosooxyoxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 130245074

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide (CID 162474866) is N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide is N#CCCOP(=S)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)C1O)OC1[C@@H](CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H]1F.
What is the InChIKey of N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is OUEZPDRICDYLNM-MTYBECSLSA-N. The full InChI is InChI=1S/C37H34F2N11O9PS/c38-24-28(52)23(58-36(24)49-18-45-26-30(41-16-43-32(26)49)47-34(53)20-8-3-1-4-9-20)15-56-60(61,55-13-7-12-40)59-29-22(14-51)57-37(25(29)39)50-19-46-27-31(42-17-44-33(27)50)48-35(54)21-10-5-2-6-11-21/h1-6,8-11,16-19,22-25,28-29,36-37,51-52H,7,13-15H2,(H,41,43,47,53)(H,42,44,48,54)/t22-,23-,24+,25+,28?,29?,36-,37-,60?/m1/s1.
What are the key properties of N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 877.78 g/mol, XLogP of 3.55, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 162474866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).