[4-[[(1S,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-15-(2,4-dioxopyrimidin-1-yl)-7,16-difluoro-10-hydroxy-6-methoxy-3,10-dioxo-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.2.1]hexadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate

C34H35F2N7O14P2S — CID 166778398

About [4-[[(1S,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-15-(2,4-dioxopyrimidin-1-yl)-7,16-difluoro-10-hydroxy-6-methoxy-3,10-dioxo-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.2.1]hexadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate

[4-[[(1S,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-15-(2,4-dioxopyrimidin-1-yl)-7,16-difluoro-10-hydroxy-6-methoxy-3,10-dioxo-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.2.1]hexadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate (PubChem CID 166778398) has the molecular formula C34H35F2N7O14P2S and a molecular weight of 897.70 g/mol. Its IUPAC name is [4-[[(1S,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-15-(2,4-dioxopyrimidin-1-yl)-7,16-difluoro-10-hydroxy-6-methoxy-3,10-dioxo-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.2.1]hexadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[(1S,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-15-(2,4-dioxopyrimidin-1-yl)-7,16-difluoro-10-hydroxy-6-methoxy-3,10-dioxo-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.2.1]hexadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate
• PubChem CID: 166778398
• Molecular Formula: C34H35F2N7O14P2S
• Molecular Weight: 897.70 g/mol
• Exact Mass: 897.14
• IUPAC Name: [4-[[(1S,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-15-(2,4-dioxopyrimidin-1-yl)-7,16-difluoro-10-hydroxy-6-methoxy-3,10-dioxo-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.2.1]hexadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(CSP3(=O)OC[C@@H](OC)[C@@H](F)[C@H](n4cnc5c(N)ncnc54)OP(=O)(O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O3)[C@@H]4F)cc2)cc1
• InChI: InChI=1S/C34H35F2N7O14P2S/c1-50-20-9-5-19(6-10-20)33(45)54-21-7-3-18(4-8-21)15-60-59(49)53-13-22(51-2)26(36)31(43-17-40-27-29(37)38-16-39-30(27)43)57-58(47,48)52-14-23-25(35)28(56-59)32(55-23)42-12-11-24(44)41-34(42)46/h3-12,16-17,22-23,25-26,28,31-32H,13-15H2,1-2H3,(H,47,48)(H2,37,38,39)(H,41,44,46)/t22-,23-,25-,26-,28-,31-,32-,59?/m1/s1
• InChIKey: CIRBNFPVASVWKC-YMKWKNKZSA-N
• XLogP: 3.86
• TPSA: 269.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.70
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-15-(2,4-dioxopyrimidin-1-yl)-7,16-difluoro-10-hydroxy-6-methoxy-3,10-dioxo-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.2.1]hexadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [4-[[(1S,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-15-(2,4-dioxopyrimidin-1-yl)-7,16-difluoro-10-hydroxy-6-methoxy-3,10-dioxo-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.2.1]hexadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate (CID 166778398) is [4-[[(1S,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-15-(2,4-dioxopyrimidin-1-yl)-7,16-difluoro-10-hydroxy-6-methoxy-3,10-dioxo-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.2.1]hexadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [4-[[(1S,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-15-(2,4-dioxopyrimidin-1-yl)-7,16-difluoro-10-hydroxy-6-methoxy-3,10-dioxo-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.2.1]hexadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [4-[[(1S,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-15-(2,4-dioxopyrimidin-1-yl)-7,16-difluoro-10-hydroxy-6-methoxy-3,10-dioxo-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.2.1]hexadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(CSP3(=O)OC[C@@H](OC)[C@@H](F)[C@H](n4cnc5c(N)ncnc54)OP(=O)(O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O3)[C@@H]4F)cc2)cc1.

What is the InChIKey of [4-[[(1S,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-15-(2,4-dioxopyrimidin-1-yl)-7,16-difluoro-10-hydroxy-6-methoxy-3,10-dioxo-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.2.1]hexadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate?

The InChIKey is CIRBNFPVASVWKC-YMKWKNKZSA-N. The full InChI is InChI=1S/C34H35F2N7O14P2S/c1-50-20-9-5-19(6-10-20)33(45)54-21-7-3-18(4-8-21)15-60-59(49)53-13-22(51-2)26(36)31(43-17-40-27-29(37)38-16-39-30(27)43)57-58(47,48)52-14-23-25(35)28(56-59)32(55-23)42-12-11-24(44)41-34(42)46/h3-12,16-17,22-23,25-26,28,31-32H,13-15H2,1-2H3,(H,47,48)(H2,37,38,39)(H,41,44,46)/t22-,23-,25-,26-,28-,31-,32-,59?/m1/s1.

What are the key properties of [4-[[(1S,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-15-(2,4-dioxopyrimidin-1-yl)-7,16-difluoro-10-hydroxy-6-methoxy-3,10-dioxo-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.2.1]hexadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate?

[4-[[(1S,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-15-(2,4-dioxopyrimidin-1-yl)-7,16-difluoro-10-hydroxy-6-methoxy-3,10-dioxo-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.2.1]hexadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate has a molecular weight of 897.70 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1S,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-15-(2,4-dioxopyrimidin-1-yl)-7,16-difluoro-10-hydroxy-6-methoxy-3,10-dioxo-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.2.1]hexadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 166778398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).