[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-1-pyridinyl)-17,18-difluoro-11-hydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate

C35H34F2N6O14P2S — CID 158209325

About [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-1-pyridinyl)-17,18-difluoro-11-hydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate

[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-1-pyridinyl)-17,18-difluoro-11-hydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate (PubChem CID 158209325) has the molecular formula C35H34F2N6O14P2S and a molecular weight of 894.70 g/mol. Its IUPAC name is [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-1-pyridinyl)-17,18-difluoro-11-hydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-1-pyridinyl)-17,18-difluoro-11-hydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate
• PubChem CID: 158209325
• Molecular Formula: C35H34F2N6O14P2S
• Molecular Weight: 894.70 g/mol
• Exact Mass: 894.13
• IUPAC Name: [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-1-pyridinyl)-17,18-difluoro-11-hydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(CSP3(=O)OC[C@H]4O[C@@H](N5C=CC(=O)CC5=O)[C@H](OP(=O)(O)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O3)[C@@H]5F)[C@@H]4F)cc2)cc1
• InChI: InChI=1S/C35H34F2N6O14P2S/c1-50-21-8-4-19(5-9-21)35(46)53-22-6-2-18(3-7-22)15-60-59(49)52-14-24-26(36)29(33(54-24)42-11-10-20(44)12-25(42)45)56-58(47,48)51-13-23-27(37)30(57-59)34(55-23)43-17-41-28-31(38)39-16-40-32(28)43/h2-11,16-17,23-24,26-27,29-30,33-34H,12-15H2,1H3,(H,47,48)(H2,38,39,40)/t23-,24-,26-,27-,29-,30-,33-,34-,59?/m1/s1
• InChIKey: GBWLWDUCIDTFLG-HGMWEBLPSA-N
• XLogP: 4.21
• TPSA: 252.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.70
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-1-pyridinyl)-17,18-difluoro-11-hydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-1-pyridinyl)-17,18-difluoro-11-hydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate (CID 158209325) is [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-1-pyridinyl)-17,18-difluoro-11-hydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-1-pyridinyl)-17,18-difluoro-11-hydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-1-pyridinyl)-17,18-difluoro-11-hydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(CSP3(=O)OC[C@H]4O[C@@H](N5C=CC(=O)CC5=O)[C@H](OP(=O)(O)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O3)[C@@H]5F)[C@@H]4F)cc2)cc1.

What is the InChIKey of [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-1-pyridinyl)-17,18-difluoro-11-hydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate?

The InChIKey is GBWLWDUCIDTFLG-HGMWEBLPSA-N. The full InChI is InChI=1S/C35H34F2N6O14P2S/c1-50-21-8-4-19(5-9-21)35(46)53-22-6-2-18(3-7-22)15-60-59(49)52-14-24-26(36)29(33(54-24)42-11-10-20(44)12-25(42)45)56-58(47,48)51-13-23-27(37)30(57-59)34(55-23)43-17-41-28-31(38)39-16-40-32(28)43/h2-11,16-17,23-24,26-27,29-30,33-34H,12-15H2,1H3,(H,47,48)(H2,38,39,40)/t23-,24-,26-,27-,29-,30-,33-,34-,59?/m1/s1.

What are the key properties of [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-1-pyridinyl)-17,18-difluoro-11-hydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate?

[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-1-pyridinyl)-17,18-difluoro-11-hydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate has a molecular weight of 894.70 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-1-pyridinyl)-17,18-difluoro-11-hydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 158209325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).