methyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate

C26H27ClFN8O8PS — CID 167196614

IUPACmethyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](OP(=S)(OCC#N)OC[C@H]2C[C@@H](n3cnc4c(Cl)ncnc43)[C@@H]2CO)[C@H]1F
InChIInChI=1S/C26H27ClFN8O8PS/c1-40-26(39)14-3-2-4-16-20(14)33-34-36(16)25-19(28)22(18(9-38)43-25)44-45(46,41-6-5-29)42-10-13-7-17(15(13)8-37)35-12-32-21-23(27)30-11-31-24(21)35/h2-4,11-13,15,17-19,22,25,37-38H,6-10H2,1H3/t13-,15-,17-,18-,19-,22-,25-,45?/m1/s1
InChIKeyXIMQHQPWTNJKBO-ZWEISPICSA-N
MW697.04 g/mol
LogP2.27
Rot. Bonds12

About methyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate

methyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate (PubChem CID 167196614) has the molecular formula C26H27ClFN8O8PS and a molecular weight of 697.04 g/mol. Its IUPAC name is methyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate
PubChem CID167196614
Molecular FormulaC26H27ClFN8O8PS
Molecular Weight697.04 g/mol
Exact Mass696.11
IUPAC Namemethyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](OP(=S)(OCC#N)OC[C@H]2C[C@@H](n3cnc4c(Cl)ncnc43)[C@@H]2CO)[C@H]1F
InChIInChI=1S/C26H27ClFN8O8PS/c1-40-26(39)14-3-2-4-16-20(14)33-34-36(16)25-19(28)22(18(9-38)43-25)44-45(46,41-6-5-29)42-10-13-7-17(15(13)8-37)35-12-32-21-23(27)30-11-31-24(21)35/h2-4,11-13,15,17-19,22,25,37-38H,6-10H2,1H3/t13-,15-,17-,18-,19-,22-,25-,45?/m1/s1
InChIKeyXIMQHQPWTNJKBO-ZWEISPICSA-N
XLogP2.27
TPSA201.78 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.04
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze methyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate with MolForge

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Related Compounds

3-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxypropanenitrile
CID 155061282
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[[(1S,2R,3R)-2-ethyl-3-imidazo[2,1-f]purin-3-ylcyclobutyl]methoxy]phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 160640054
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
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(4-methylbenzotriazol-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 164736292
3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one
CID 153461756
methyl 1-[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-4-fluorooxolan-2-yl]benzotriazole-4-carboxylate
CID 137452424
(1R,2S,3R)-3-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-fluorocyclopentan-1-ol
CID 167078630
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
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
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 159829010
[(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 138552775
[(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate
CID 88525117

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate?
The IUPAC name of methyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate (CID 167196614) is methyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate is COC(=O)c1cccc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](OP(=S)(OCC#N)OC[C@H]2C[C@@H](n3cnc4c(Cl)ncnc43)[C@@H]2CO)[C@H]1F.
What is the InChIKey of methyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate?
The InChIKey is XIMQHQPWTNJKBO-ZWEISPICSA-N. The full InChI is InChI=1S/C26H27ClFN8O8PS/c1-40-26(39)14-3-2-4-16-20(14)33-34-36(16)25-19(28)22(18(9-38)43-25)44-45(46,41-6-5-29)42-10-13-7-17(15(13)8-37)35-12-32-21-23(27)30-11-31-24(21)35/h2-4,11-13,15,17-19,22,25,37-38H,6-10H2,1H3/t13-,15-,17-,18-,19-,22-,25-,45?/m1/s1.
What are the key properties of methyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate?
methyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate has a molecular weight of 697.04 g/mol, XLogP of 2.27, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate is sourced from PubChem (CID 167196614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).