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

C34H35FN9O9PS — CID 137452431

IUPACmethyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-(hydroxymethyl)cyclobutyl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nnn2[C@@H]1C[C@H](COP(=S)(OCCC#N)O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)[C@H]1CO
InChIInChI=1S/C34H35FN9O9PS/c1-49-34(48)21-9-5-10-23-27(21)41-42-44(23)24-13-20(22(24)14-45)16-51-54(55,50-12-6-11-36)53-29-25(15-46)52-33(26(29)35)43-18-39-28-30(37-17-38-31(28)43)40-32(47)19-7-3-2-4-8-19/h2-5,7-10,17-18,20,22,24-26,29,33,45-46H,6,12-16H2,1H3,(H,37,38,40,47)/t20-,22-,24-,25-,26-,29-,33-,54?/m1/s1
InChIKeyQWUZCEKYRLJOKE-AZLZJHDNSA-N
MW795.75 g/mol
LogP3.26
Rot. Bonds15

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

methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-(hydroxymethyl)cyclobutyl]benzotriazole-4-carboxylate (PubChem CID 137452431) has the molecular formula C34H35FN9O9PS and a molecular weight of 795.75 g/mol. Its IUPAC name is methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-(hydroxymethyl)cyclobutyl]benzotriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-(hydroxymethyl)cyclobutyl]benzotriazole-4-carboxylate
PubChem CID137452431
Molecular FormulaC34H35FN9O9PS
Molecular Weight795.75 g/mol
Exact Mass795.20
IUPAC Namemethyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-(hydroxymethyl)cyclobutyl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nnn2[C@@H]1C[C@H](COP(=S)(OCCC#N)O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)[C@H]1CO
InChIInChI=1S/C34H35FN9O9PS/c1-49-34(48)21-9-5-10-23-27(21)41-42-44(23)24-13-20(22(24)14-45)16-51-54(55,50-12-6-11-36)53-29-25(15-46)52-33(26(29)35)43-18-39-28-30(37-17-38-31(28)43)40-32(47)19-7-3-2-4-8-19/h2-5,7-10,17-18,20,22,24-26,29,33,45-46H,6,12-16H2,1H3,(H,37,38,40,47)/t20-,22-,24-,25-,26-,29-,33-,54?/m1/s1
InChIKeyQWUZCEKYRLJOKE-AZLZJHDNSA-N
XLogP3.26
TPSA230.88 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.75
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-(hydroxymethyl)cyclobutyl]benzotriazole-4-carboxylate?
The IUPAC name of methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-(hydroxymethyl)cyclobutyl]benzotriazole-4-carboxylate (CID 137452431) is methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-(hydroxymethyl)cyclobutyl]benzotriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-(hydroxymethyl)cyclobutyl]benzotriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-(hydroxymethyl)cyclobutyl]benzotriazole-4-carboxylate is COC(=O)c1cccc2c1nnn2[C@@H]1C[C@H](COP(=S)(OCCC#N)O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)[C@H]1CO.
What is the InChIKey of methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-(hydroxymethyl)cyclobutyl]benzotriazole-4-carboxylate?
The InChIKey is QWUZCEKYRLJOKE-AZLZJHDNSA-N. The full InChI is InChI=1S/C34H35FN9O9PS/c1-49-34(48)21-9-5-10-23-27(21)41-42-44(23)24-13-20(22(24)14-45)16-51-54(55,50-12-6-11-36)53-29-25(15-46)52-33(26(29)35)43-18-39-28-30(37-17-38-31(28)43)40-32(47)19-7-3-2-4-8-19/h2-5,7-10,17-18,20,22,24-26,29,33,45-46H,6,12-16H2,1H3,(H,37,38,40,47)/t20-,22-,24-,25-,26-,29-,33-,54?/m1/s1.
What are the key properties of methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-(hydroxymethyl)cyclobutyl]benzotriazole-4-carboxylate?
methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-(hydroxymethyl)cyclobutyl]benzotriazole-4-carboxylate has a molecular weight of 795.75 g/mol, XLogP of 3.26, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1R,2R,3S)-3-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-2-(hydroxymethyl)cyclobutyl]benzotriazole-4-carboxylate is sourced from PubChem (CID 137452431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).