[4-[[(1S,6R,8R,9R,10R,12S,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-methylbenzoate

C35H34F2N6O13P2S — CID 161073846

About [4-[[(1S,6R,8R,9R,10R,12S,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-methylbenzoate

[4-[[(1S,6R,8R,9R,10R,12S,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-methylbenzoate (PubChem CID 161073846) has the molecular formula C35H34F2N6O13P2S and a molecular weight of 878.70 g/mol. Its IUPAC name is [4-[[(1S,6R,8R,9R,10R,12S,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-[[(1S,6R,8R,9R,10R,12S,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-methylbenzoate
• PubChem CID: 161073846
• Molecular Formula: C35H34F2N6O13P2S
• Molecular Weight: 878.70 g/mol
• Exact Mass: 878.13
• IUPAC Name: [4-[[(1S,6R,8R,9R,10R,12S,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccc(CS[P@@]3(=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](F)[C@@H]5O3)[C@@H]4F)cc2)cc1
• InChI: InChI=1S/C35H34F2N6O13P2S/c1-18-2-6-20(7-3-18)35(46)52-22-8-4-19(5-9-22)15-59-58(49)51-13-23-26(36)30(34(53-23)42-11-10-21(44)12-25(42)45)55-57(47,48)50-14-24-29(56-58)27(37)33(54-24)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-,58+/m1/s1
• InChIKey: UEZUIQJTBZBOEC-LNJFZFHZSA-N
• XLogP: 4.51
• TPSA: 243.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.70
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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,9R,10R,12S,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-methylbenzoate?

The IUPAC name of [4-[[(1S,6R,8R,9R,10R,12S,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-methylbenzoate (CID 161073846) is [4-[[(1S,6R,8R,9R,10R,12S,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-methylbenzoate.

What is the SMILES notation for [4-[[(1S,6R,8R,9R,10R,12S,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-methylbenzoate?

The canonical SMILES for [4-[[(1S,6R,8R,9R,10R,12S,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(CS[P@@]3(=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](F)[C@@H]5O3)[C@@H]4F)cc2)cc1.

What is the InChIKey of [4-[[(1S,6R,8R,9R,10R,12S,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-methylbenzoate?

The InChIKey is UEZUIQJTBZBOEC-LNJFZFHZSA-N. The full InChI is InChI=1S/C35H34F2N6O13P2S/c1-18-2-6-20(7-3-18)35(46)52-22-8-4-19(5-9-22)15-59-58(49)51-13-23-26(36)30(34(53-23)42-11-10-21(44)12-25(42)45)55-57(47,48)50-14-24-29(56-58)27(37)33(54-24)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-,58+/m1/s1.

What are the key properties of [4-[[(1S,6R,8R,9R,10R,12S,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-methylbenzoate?

[4-[[(1S,6R,8R,9R,10R,12S,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-methylbenzoate has a molecular weight of 878.70 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1S,6R,8R,9R,10R,12S,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 161073846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).