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

C27H30ClFN8O9P2S2 — CID 137453063

IUPACmethyl 1-[(2R,3R,4R,5R)-4-[[3-(6-chloropurin-9-yl)cyclobutyl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nnn2[C@@H]1O[C@H](COP(O)(=S)OC)[C@@H](OP(=S)(OCCC#N)OCC2CC(n3cnc4c(Cl)ncnc43)C2)[C@H]1F
InChIInChI=1S/C27H30ClFN8O9P2S2/c1-40-27(38)17-5-3-6-18-21(17)34-35-37(18)26-20(29)23(19(45-26)12-43-47(39,49)41-2)46-48(50,42-8-4-7-30)44-11-15-9-16(10-15)36-14-33-22-24(28)31-13-32-25(22)36/h3,5-6,13-16,19-20,23,26H,4,8-12H2,1-2H3,(H,39,49)/t15?,16?,19-,20-,23-,26-,47?,48?/m1/s1
InChIKeyVGTVUJSGJYQAKP-HSZSKBJISA-N
MW791.12 g/mol
LogP4.33
Rot. Bonds15

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

methyl 1-[(2R,3R,4R,5R)-4-[[3-(6-chloropurin-9-yl)cyclobutyl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate (PubChem CID 137453063) has the molecular formula C27H30ClFN8O9P2S2 and a molecular weight of 791.12 g/mol. Its IUPAC name is methyl 1-[(2R,3R,4R,5R)-4-[[3-(6-chloropurin-9-yl)cyclobutyl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R,3R,4R,5R)-4-[[3-(6-chloropurin-9-yl)cyclobutyl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate
PubChem CID137453063
Molecular FormulaC27H30ClFN8O9P2S2
Molecular Weight791.12 g/mol
Exact Mass790.07
IUPAC Namemethyl 1-[(2R,3R,4R,5R)-4-[[3-(6-chloropurin-9-yl)cyclobutyl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nnn2[C@@H]1O[C@H](COP(O)(=S)OC)[C@@H](OP(=S)(OCCC#N)OCC2CC(n3cnc4c(Cl)ncnc43)C2)[C@H]1F
InChIInChI=1S/C27H30ClFN8O9P2S2/c1-40-27(38)17-5-3-6-18-21(17)34-35-37(18)26-20(29)23(19(45-26)12-43-47(39,49)41-2)46-48(50,42-8-4-7-30)44-11-15-9-16(10-15)36-14-33-22-24(28)31-13-32-25(22)36/h3,5-6,13-16,19-20,23,26H,4,8-12H2,1-2H3,(H,39,49)/t15?,16?,19-,20-,23-,26-,47?,48?/m1/s1
InChIKeyVGTVUJSGJYQAKP-HSZSKBJISA-N
XLogP4.33
TPSA200.01 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.12
LogP ≤ 54.33
H-Bond Donors ≤ 51
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-[(2R,3R,4R,5R)-4-[[3-(6-chloropurin-9-yl)cyclobutyl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]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-[[3-(6-chloropurin-9-yl)cyclobutyl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate?
The IUPAC name of methyl 1-[(2R,3R,4R,5R)-4-[[3-(6-chloropurin-9-yl)cyclobutyl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate (CID 137453063) is methyl 1-[(2R,3R,4R,5R)-4-[[3-(6-chloropurin-9-yl)cyclobutyl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2R,3R,4R,5R)-4-[[3-(6-chloropurin-9-yl)cyclobutyl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(2R,3R,4R,5R)-4-[[3-(6-chloropurin-9-yl)cyclobutyl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate is COC(=O)c1cccc2c1nnn2[C@@H]1O[C@H](COP(O)(=S)OC)[C@@H](OP(=S)(OCCC#N)OCC2CC(n3cnc4c(Cl)ncnc43)C2)[C@H]1F.
What is the InChIKey of methyl 1-[(2R,3R,4R,5R)-4-[[3-(6-chloropurin-9-yl)cyclobutyl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate?
The InChIKey is VGTVUJSGJYQAKP-HSZSKBJISA-N. The full InChI is InChI=1S/C27H30ClFN8O9P2S2/c1-40-27(38)17-5-3-6-18-21(17)34-35-37(18)26-20(29)23(19(45-26)12-43-47(39,49)41-2)46-48(50,42-8-4-7-30)44-11-15-9-16(10-15)36-14-33-22-24(28)31-13-32-25(22)36/h3,5-6,13-16,19-20,23,26H,4,8-12H2,1-2H3,(H,39,49)/t15?,16?,19-,20-,23-,26-,47?,48?/m1/s1.
What are the key properties of methyl 1-[(2R,3R,4R,5R)-4-[[3-(6-chloropurin-9-yl)cyclobutyl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate?
methyl 1-[(2R,3R,4R,5R)-4-[[3-(6-chloropurin-9-yl)cyclobutyl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate has a molecular weight of 791.12 g/mol, XLogP of 4.33, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R,3R,4R,5R)-4-[[3-(6-chloropurin-9-yl)cyclobutyl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluoro-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate is sourced from PubChem (CID 137453063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).