methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-chloropurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]benzotriazole-4-carboxylate

C27H28ClFN8O9P2S2 — CID 137452429

IUPACmethyl 1-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-chloropurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nnn2[C@@H]1O[C@@H]2COP(O)(=S)OC[C@@H]3[C@@H](COP(=S)(OCCC#N)O[C@H]2[C@H]1F)C[C@H]3n1cnc2c(Cl)ncnc21
InChIInChI=1S/C27H28ClFN8O9P2S2/c1-40-27(38)15-4-2-5-17-21(15)34-35-37(17)26-20(29)23-19(45-26)11-43-47(39,49)42-10-16-14(9-44-48(50,46-23)41-7-3-6-30)8-18(16)36-13-33-22-24(28)31-12-32-25(22)36/h2,4-5,12-14,16,18-20,23,26H,3,7-11H2,1H3,(H,39,49)/t14-,16-,18-,19-,20-,23-,26-,47?,48?/m1/s1
InChIKeyBQBTVNYEJAPUOY-PKQIECBHSA-N
MW789.10 g/mol
LogP3.94
Rot. Bonds6

About methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-chloropurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]benzotriazole-4-carboxylate

methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-chloropurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]benzotriazole-4-carboxylate (PubChem CID 137452429) has the molecular formula C27H28ClFN8O9P2S2 and a molecular weight of 789.10 g/mol. Its IUPAC name is methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-chloropurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]benzotriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-chloropurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]benzotriazole-4-carboxylate
PubChem CID137452429
Molecular FormulaC27H28ClFN8O9P2S2
Molecular Weight789.10 g/mol
Exact Mass788.06
IUPAC Namemethyl 1-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-chloropurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nnn2[C@@H]1O[C@@H]2COP(O)(=S)OC[C@@H]3[C@@H](COP(=S)(OCCC#N)O[C@H]2[C@H]1F)C[C@H]3n1cnc2c(Cl)ncnc21
InChIInChI=1S/C27H28ClFN8O9P2S2/c1-40-27(38)15-4-2-5-17-21(15)34-35-37(17)26-20(29)23-19(45-26)11-43-47(39,49)42-10-16-14(9-44-48(50,46-23)41-7-3-6-30)8-18(16)36-13-33-22-24(28)31-12-32-25(22)36/h2,4-5,12-14,16,18-20,23,26H,3,7-11H2,1H3,(H,39,49)/t14-,16-,18-,19-,20-,23-,26-,47?,48?/m1/s1
InChIKeyBQBTVNYEJAPUOY-PKQIECBHSA-N
XLogP3.94
TPSA200.01 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.10
LogP ≤ 53.94
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-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-chloropurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]benzotriazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-chloropurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]benzotriazole-4-carboxylate?
The IUPAC name of methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-chloropurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]benzotriazole-4-carboxylate (CID 137452429) is methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-chloropurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]benzotriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-chloropurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]benzotriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-chloropurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]benzotriazole-4-carboxylate is COC(=O)c1cccc2c1nnn2[C@@H]1O[C@@H]2COP(O)(=S)OC[C@@H]3[C@@H](COP(=S)(OCCC#N)O[C@H]2[C@H]1F)C[C@H]3n1cnc2c(Cl)ncnc21.
What is the InChIKey of methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-chloropurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]benzotriazole-4-carboxylate?
The InChIKey is BQBTVNYEJAPUOY-PKQIECBHSA-N. The full InChI is InChI=1S/C27H28ClFN8O9P2S2/c1-40-27(38)15-4-2-5-17-21(15)34-35-37(17)26-20(29)23-19(45-26)11-43-47(39,49)42-10-16-14(9-44-48(50,46-23)41-7-3-6-30)8-18(16)36-13-33-22-24(28)31-12-32-25(22)36/h2,4-5,12-14,16,18-20,23,26H,3,7-11H2,1H3,(H,39,49)/t14-,16-,18-,19-,20-,23-,26-,47?,48?/m1/s1.
What are the key properties of methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-chloropurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]benzotriazole-4-carboxylate?
methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-chloropurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]benzotriazole-4-carboxylate has a molecular weight of 789.10 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-chloropurin-9-yl)-3-(2-cyanoethoxy)-18-fluoro-12-hydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]benzotriazole-4-carboxylate is sourced from PubChem (CID 137452429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).