methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate

C33H31F2N9O11P2S2 — CID 142556996

About methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate

methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate (PubChem CID 142556996) has the molecular formula C33H31F2N9O11P2S2 and a molecular weight of 893.74 g/mol. Its IUPAC name is methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate
• PubChem CID: 142556996
• Molecular Formula: C33H31F2N9O11P2S2
• Molecular Weight: 893.74 g/mol
• Exact Mass: 893.10
• IUPAC Name: methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate
• SMILES: COC(=O)c1cccc2c1nnn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3COP(=S)(OCCC#N)O[C@H]2[C@H]1F
• InChI: InChI=1S/C33H31F2N9O11P2S2/c1-48-33(46)18-9-5-10-19-24(18)41-42-44(19)32-23(35)27-20(53-32)13-50-56(47,58)54-26-21(14-51-57(59,55-27)49-12-6-11-36)52-31(22(26)34)43-16-39-25-28(37-15-38-29(25)43)40-30(45)17-7-3-2-4-8-17/h2-5,7-10,15-16,20-23,26-27,31-32H,6,12-14H2,1H3,(H,47,58)(H,37,38,40,45)/t20-,21-,22-,23-,26-,27-,31-,32-,56?,57?/m1/s1
• InChIKey: JYPDCBRYTCIMQK-QOHFLSDGSA-N
• XLogP: 3.97
• TPSA: 238.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.74
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate?

The IUPAC name of methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate (CID 142556996) is methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate.

What is the SMILES notation for methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate?

The canonical SMILES for methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate is COC(=O)c1cccc2c1nnn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3COP(=S)(OCCC#N)O[C@H]2[C@H]1F.

What is the InChIKey of methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate?

The InChIKey is JYPDCBRYTCIMQK-QOHFLSDGSA-N. The full InChI is InChI=1S/C33H31F2N9O11P2S2/c1-48-33(46)18-9-5-10-19-24(18)41-42-44(19)32-23(35)27-20(53-32)13-50-56(47,58)54-26-21(14-51-57(59,55-27)49-12-6-11-36)52-31(22(26)34)43-16-39-25-28(37-15-38-29(25)43)40-30(45)17-7-3-2-4-8-17/h2-5,7-10,15-16,20-23,26-27,31-32H,6,12-14H2,1H3,(H,47,58)(H,37,38,40,45)/t20-,21-,22-,23-,26-,27-,31-,32-,56?,57?/m1/s1.

What are the key properties of methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate?

methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate has a molecular weight of 893.74 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]benzotriazole-4-carboxylate is sourced from PubChem (CID 142556996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).