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

C27H29ClFN8O8PS — CID 137452546

IUPACmethyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-cyanoethoxy)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)(OCCC#N)OC[C@H]2C[C@@H](n3cnc4c(Cl)ncnc43)[C@@H]2CO)[C@H]1F
InChIInChI=1S/C27H29ClFN8O8PS/c1-41-27(40)15-4-2-5-17-21(15)34-35-37(17)26-20(29)23(19(10-39)44-26)45-46(47,42-7-3-6-30)43-11-14-8-18(16(14)9-38)36-13-33-22-24(28)31-12-32-25(22)36/h2,4-5,12-14,16,18-20,23,26,38-39H,3,7-11H2,1H3/t14-,16-,18-,19-,20-,23-,26-,46?/m1/s1
InChIKeyKWXJTPJDBMHFOK-PNUBARLQSA-N
MW711.07 g/mol
LogP2.67
Rot. Bonds13

About methyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-cyanoethoxy)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-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate (PubChem CID 137452546) has the molecular formula C27H29ClFN8O8PS and a molecular weight of 711.07 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-(2-cyanoethoxy)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-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate
PubChem CID137452546
Molecular FormulaC27H29ClFN8O8PS
Molecular Weight711.07 g/mol
Exact Mass710.12
IUPAC Namemethyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-cyanoethoxy)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)(OCCC#N)OC[C@H]2C[C@@H](n3cnc4c(Cl)ncnc43)[C@@H]2CO)[C@H]1F
InChIInChI=1S/C27H29ClFN8O8PS/c1-41-27(40)15-4-2-5-17-21(15)34-35-37(17)26-20(29)23(19(10-39)44-26)45-46(47,42-7-3-6-30)43-11-14-8-18(16(14)9-38)36-13-33-22-24(28)31-12-32-25(22)36/h2,4-5,12-14,16,18-20,23,26,38-39H,3,7-11H2,1H3/t14-,16-,18-,19-,20-,23-,26-,46?/m1/s1
InChIKeyKWXJTPJDBMHFOK-PNUBARLQSA-N
XLogP2.67
TPSA201.78 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.07
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate with MolForge

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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-(2-cyanoethoxy)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-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate (CID 137452546) is methyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-cyanoethoxy)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-(2-cyanoethoxy)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-(2-cyanoethoxy)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)(OCCC#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-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate?
The InChIKey is KWXJTPJDBMHFOK-PNUBARLQSA-N. The full InChI is InChI=1S/C27H29ClFN8O8PS/c1-41-27(40)15-4-2-5-17-21(15)34-35-37(17)26-20(29)23(19(10-39)44-26)45-46(47,42-7-3-6-30)43-11-14-8-18(16(14)9-38)36-13-33-22-24(28)31-12-32-25(22)36/h2,4-5,12-14,16,18-20,23,26,38-39H,3,7-11H2,1H3/t14-,16-,18-,19-,20-,23-,26-,46?/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-(2-cyanoethoxy)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-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate has a molecular weight of 711.07 g/mol, XLogP of 2.67, 13 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-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate is sourced from PubChem (CID 137452546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).