[4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxopyrimidin-1-yl)-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-hydroxy-2-methylbenzoate

C34H33F2N7O14P2S — CID 166778444

About [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxopyrimidin-1-yl)-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-hydroxy-2-methylbenzoate

[4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxopyrimidin-1-yl)-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-hydroxy-2-methylbenzoate (PubChem CID 166778444) has the molecular formula C34H33F2N7O14P2S and a molecular weight of 895.68 g/mol. Its IUPAC name is [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxopyrimidin-1-yl)-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-hydroxy-2-methylbenzoate.

Molecular Properties

• Compound Name: [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxopyrimidin-1-yl)-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-hydroxy-2-methylbenzoate
• PubChem CID: 166778444
• Molecular Formula: C34H33F2N7O14P2S
• Molecular Weight: 895.68 g/mol
• Exact Mass: 895.12
• IUPAC Name: [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxopyrimidin-1-yl)-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-hydroxy-2-methylbenzoate
• SMILES: Cc1cc(O)ccc1C(=O)Oc1ccc(CS[P@]2(=O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O2)[C@@H]4F)[C@@H]3F)cc1
• InChI: InChI=1S/C34H33F2N7O14P2S/c1-16-10-18(44)4-7-20(16)33(46)53-19-5-2-17(3-6-19)13-60-59(50)52-12-22-24(35)27(31(54-22)42-9-8-23(45)41-34(42)47)56-58(48,49)51-11-21-25(36)28(57-59)32(55-21)43-15-40-26-29(37)38-14-39-30(26)43/h2-10,14-15,21-22,24-25,27-28,31-32,44H,11-13H2,1H3,(H,48,49)(H2,37,38,39)(H,41,45,47)/t21-,22-,24-,25-,27-,28-,31-,32-,59-/m1/s1
• InChIKey: WGZVFHJYNKBIFC-JGFWKMEUSA-N
• XLogP: 3.62
• TPSA: 280.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.68
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
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,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxopyrimidin-1-yl)-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-hydroxy-2-methylbenzoate?

The IUPAC name of [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxopyrimidin-1-yl)-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-hydroxy-2-methylbenzoate (CID 166778444) is [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxopyrimidin-1-yl)-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-hydroxy-2-methylbenzoate.

What is the SMILES notation for [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxopyrimidin-1-yl)-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-hydroxy-2-methylbenzoate?

The canonical SMILES for [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxopyrimidin-1-yl)-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-hydroxy-2-methylbenzoate is Cc1cc(O)ccc1C(=O)Oc1ccc(CS[P@]2(=O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O2)[C@@H]4F)[C@@H]3F)cc1.

What is the InChIKey of [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxopyrimidin-1-yl)-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-hydroxy-2-methylbenzoate?

The InChIKey is WGZVFHJYNKBIFC-JGFWKMEUSA-N. The full InChI is InChI=1S/C34H33F2N7O14P2S/c1-16-10-18(44)4-7-20(16)33(46)53-19-5-2-17(3-6-19)13-60-59(50)52-12-22-24(35)27(31(54-22)42-9-8-23(45)41-34(42)47)56-58(48,49)51-11-21-25(36)28(57-59)32(55-21)43-15-40-26-29(37)38-14-39-30(26)43/h2-10,14-15,21-22,24-25,27-28,31-32,44H,11-13H2,1H3,(H,48,49)(H2,37,38,39)(H,41,45,47)/t21-,22-,24-,25-,27-,28-,31-,32-,59-/m1/s1.

What are the key properties of [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxopyrimidin-1-yl)-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-hydroxy-2-methylbenzoate?

[4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxopyrimidin-1-yl)-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-hydroxy-2-methylbenzoate has a molecular weight of 895.68 g/mol, XLogP of 3.62, 7 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxopyrimidin-1-yl)-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-hydroxy-2-methylbenzoate is sourced from PubChem (CID 166778444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).