azanium [4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-9-methoxy-3-oxido-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

C35H39FN8O14P2S — CID 159729519

IUPACazanium [4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-9-methoxy-3-oxido-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
SMILESCO[C@@H]1[C@@H]2OP(=O)(SCc3ccc(OC(=O)c4ccc(C)cc4)cc3)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](OP(=O)([O-])OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21)[C@@H]3F.[NH4+]
InChIInChI=1S/C35H36FN7O14P2S.H3N/c1-18-3-7-20(8-4-18)34(45)53-21-9-5-19(6-10-21)15-60-59(49)52-13-22-25(36)28(32(54-22)42-12-11-24(44)41-35(42)46)56-58(47,48)51-14-23-27(57-59)29(50-2)33(55-23)43-17-40-26-30(37)38-16-39-31(26)43;/h3-12,16-17,22-23,25,27-29,32-33H,13-15H2,1-2H3,(H,47,48)(H2,37,38,39)(H,41,44,46);1H3/t22-,23-,25-,27-,28-,29-,32-,33-,59?;/m1./s1
InChIKeyIFBACFRGTRJSDO-CDOVZVGJSA-N
MW908.75 g/mol
LogP3.34
Rot. Bonds8

About azanium [4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-9-methoxy-3-oxido-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

azanium [4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-9-methoxy-3-oxido-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 159729519) has the molecular formula C35H39FN8O14P2S and a molecular weight of 908.75 g/mol. Its IUPAC name is azanium [4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-9-methoxy-3-oxido-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 Nameazanium [4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-9-methoxy-3-oxido-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 CID159729519
Molecular FormulaC35H39FN8O14P2S
Molecular Weight908.75 g/mol
Exact Mass908.18
IUPAC Nameazanium [4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-9-methoxy-3-oxido-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
SMILESCO[C@@H]1[C@@H]2OP(=O)(SCc3ccc(OC(=O)c4ccc(C)cc4)cc3)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](OP(=O)([O-])OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21)[C@@H]3F.[NH4+]
InChIInChI=1S/C35H36FN7O14P2S.H3N/c1-18-3-7-20(8-4-18)34(45)53-21-9-5-19(6-10-21)15-60-59(49)52-13-22-25(36)28(32(54-22)42-12-11-24(44)41-35(42)46)56-58(47,48)51-14-23-27(57-59)29(50-2)33(55-23)43-17-40-26-30(37)38-16-39-31(26)43;/h3-12,16-17,22-23,25,27-29,32-33H,13-15H2,1-2H3,(H,47,48)(H2,37,38,39)(H,41,44,46);1H3/t22-,23-,25-,27-,28-,29-,32-,33-,59?;/m1./s1
InChIKeyIFBACFRGTRJSDO-CDOVZVGJSA-N
XLogP3.34
TPSA309.09 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.75
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze azanium [4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-9-methoxy-3-oxido-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 with MolForge

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Related Compounds

[4-[[(1S,6R,8R,9R,10R,12R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(2,4-dioxopyrimidin-1-yl)-18-fluoro-3-hydroxy-9-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate
CID 152855043
[4-[[(1S,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-3-hydroxy-9-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate
CID 170259955
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
[4-[[(1S,6S,8R,9R,14R,16R,17R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-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-methylbenzoate
CID 161132108
[4-[[(1R,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-18-fluoro-11-hydroxy-17-methoxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-3-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate
CID 166778460
azanium [4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(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-decoxybenzoate
CID 159860271
[4-[[(1S,6R,7R,8R,13R,15R,16R)-8-(6-aminopurin-9-yl)-15-(2,4-dioxopyrimidin-1-yl)-7,16-difluoro-10-hydroxy-6-methoxy-3,10-dioxo-2,4,9,11,14-pentaoxa-3λ5,10λ5-diphosphabicyclo[11.2.1]hexadecan-3-yl]sulfanylmethyl]phenyl] 4-methoxybenzoate
CID 166778398
[4-[[(1S,6R,8R,9R,10R,12S,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-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-hydroxybenzoate
CID 170260139
[4-[[(1S,8R,9R,10R,12R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-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-hydroxybenzoate
CID 156573324
[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
diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-9-methoxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione
CID 159633719
[4-[[(1R,6R,8R,9R,10R,12R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-9-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate
CID 156573392

Frequently Asked Questions

What is the IUPAC name of azanium [4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-9-methoxy-3-oxido-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 azanium [4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-9-methoxy-3-oxido-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 159729519) is azanium [4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-9-methoxy-3-oxido-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 azanium [4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-9-methoxy-3-oxido-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 azanium [4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-9-methoxy-3-oxido-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 CO[C@@H]1[C@@H]2OP(=O)(SCc3ccc(OC(=O)c4ccc(C)cc4)cc3)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](OP(=O)([O-])OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21)[C@@H]3F.[NH4+].
What is the InChIKey of azanium [4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-9-methoxy-3-oxido-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 IFBACFRGTRJSDO-CDOVZVGJSA-N. The full InChI is InChI=1S/C35H36FN7O14P2S.H3N/c1-18-3-7-20(8-4-18)34(45)53-21-9-5-19(6-10-21)15-60-59(49)52-13-22-25(36)28(32(54-22)42-12-11-24(44)41-35(42)46)56-58(47,48)51-14-23-27(57-59)29(50-2)33(55-23)43-17-40-26-30(37)38-16-39-31(26)43;/h3-12,16-17,22-23,25,27-29,32-33H,13-15H2,1-2H3,(H,47,48)(H2,37,38,39)(H,41,44,46);1H3/t22-,23-,25-,27-,28-,29-,32-,33-,59?;/m1./s1.
What are the key properties of azanium [4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-9-methoxy-3-oxido-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?
azanium [4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-9-methoxy-3-oxido-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 908.75 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for azanium [4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-fluoro-9-methoxy-3-oxido-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 159729519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).