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

C35H35F2N7O13P2S — CID 158915141

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

[4-[[(1S,3S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 2,4-dimethylbenzoate (PubChem CID 158915141) has the molecular formula C35H35F2N7O13P2S and a molecular weight of 893.71 g/mol. Its IUPAC name is [4-[[(1S,3S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 2,4-dimethylbenzoate.

Molecular Properties

• Compound Name: [4-[[(1S,3S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 2,4-dimethylbenzoate
• PubChem CID: 158915141
• Molecular Formula: C35H35F2N7O13P2S
• Molecular Weight: 893.71 g/mol
• Exact Mass: 893.15
• IUPAC Name: [4-[[(1S,3S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 2,4-dimethylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccc(CS[P@@]3(=O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O3)[C@@H]4F)cc2)c(C)c1
• InChI: InChI=1S/C35H35F2N7O13P2S/c1-17-3-8-21(18(2)11-17)34(46)53-20-6-4-19(5-7-20)14-60-59(50)52-13-23-28(26(37)32(55-23)44-16-41-27-30(38)39-15-40-31(27)44)56-58(48,49)51-12-22-25(36)29(57-59)33(54-22)43-10-9-24(45)42-35(43)47/h3-11,15-16,22-23,25-26,28-29,32-33H,12-14H2,1-2H3,(H,48,49)(H2,38,39,40)(H,42,45,47)/t22-,23-,25-,26-,28-,29-,32-,33-,59+/m1/s1
• InChIKey: JHDFMEXSUSHIEE-MGQFPCJLSA-N
• XLogP: 4.22
• TPSA: 260.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.71
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of [4-[[(1S,3S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 2,4-dimethylbenzoate (CID 158915141) is [4-[[(1S,3S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 2,4-dimethylbenzoate.

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

The canonical SMILES for [4-[[(1S,3S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)Oc2ccc(CS[P@@]3(=O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O3)[C@@H]4F)cc2)c(C)c1.

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

The InChIKey is JHDFMEXSUSHIEE-MGQFPCJLSA-N. The full InChI is InChI=1S/C35H35F2N7O13P2S/c1-17-3-8-21(18(2)11-17)34(46)53-20-6-4-19(5-7-20)14-60-59(50)52-13-23-28(26(37)32(55-23)44-16-41-27-30(38)39-15-40-31(27)44)56-58(48,49)51-12-22-25(36)29(57-59)33(54-22)43-10-9-24(45)42-35(43)47/h3-11,15-16,22-23,25-26,28-29,32-33H,12-14H2,1-2H3,(H,48,49)(H2,38,39,40)(H,42,45,47)/t22-,23-,25-,26-,28-,29-,32-,33-,59+/m1/s1.

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

[4-[[(1S,3S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 2,4-dimethylbenzoate has a molecular weight of 893.71 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1S,3S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 2,4-dimethylbenzoate is sourced from PubChem (CID 158915141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).