azanium [4-[[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate

C34H36F2N8O14P2S — CID 158059714

About azanium [4-[[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate

azanium [4-[[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate (PubChem CID 158059714) has the molecular formula C34H36F2N8O14P2S and a molecular weight of 912.71 g/mol. Its IUPAC name is azanium [4-[[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: azanium [4-[[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate
• PubChem CID: 158059714
• Molecular Formula: C34H36F2N8O14P2S
• Molecular Weight: 912.71 g/mol
• Exact Mass: 912.15
• IUPAC Name: azanium [4-[[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(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](F)[C@@H]4O3)cc2)cc1.[NH4+]
• InChI: InChI=1S/C34H33F2N7O14P2S.H3N/c1-50-19-8-4-18(5-9-19)33(45)53-20-6-2-17(3-7-20)14-60-59(49)52-13-22-27(24(35)32(55-22)43-16-40-26-29(37)38-15-39-30(26)43)56-58(47,48)51-12-21-28(57-59)25(36)31(54-21)42-11-10-23(44)41-34(42)46;/h2-11,15-16,21-22,24-25,27-28,31-32H,12-14H2,1H3,(H,47,48)(H2,37,38,39)(H,41,44,46);1H3/t21-,22-,24-,25-,27-,28-,31-,32-,59-;/m1./s1
• InChIKey: KIELEEKMTJEQKM-ZWUUGRDZSA-N
• XLogP: 3.36
• TPSA: 309.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.71
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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 azanium [4-[[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate?

The IUPAC name of azanium [4-[[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate (CID 158059714) is azanium [4-[[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for azanium [4-[[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for azanium [4-[[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate is COc1ccc(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](F)[C@@H]4O3)cc2)cc1.[NH4+].

What is the InChIKey of azanium [4-[[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate?

The InChIKey is KIELEEKMTJEQKM-ZWUUGRDZSA-N. The full InChI is InChI=1S/C34H33F2N7O14P2S.H3N/c1-50-19-8-4-18(5-9-19)33(45)53-20-6-2-17(3-7-20)14-60-59(49)52-13-22-27(24(35)32(55-22)43-16-40-26-29(37)38-15-39-30(26)43)56-58(47,48)51-12-21-28(57-59)25(36)31(54-21)42-11-10-23(44)41-34(42)46;/h2-11,15-16,21-22,24-25,27-28,31-32H,12-14H2,1H3,(H,47,48)(H2,37,38,39)(H,41,44,46);1H3/t21-,22-,24-,25-,27-,28-,31-,32-,59-;/m1./s1.

What are the key properties of azanium [4-[[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate?

azanium [4-[[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate has a molecular weight of 912.71 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for azanium [4-[[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 158059714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).