[4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-18-(2,4-dioxopyrimidin-1-yl)-9,19-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate

C34H33F2N7O14P2S — CID 156573473

About [4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-18-(2,4-dioxopyrimidin-1-yl)-9,19-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate

[4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-18-(2,4-dioxopyrimidin-1-yl)-9,19-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate (PubChem CID 156573473) has the molecular formula C34H33F2N7O14P2S and a molecular weight of 895.68 g/mol. Its IUPAC name is [4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-18-(2,4-dioxopyrimidin-1-yl)-9,19-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-18-(2,4-dioxopyrimidin-1-yl)-9,19-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate
• PubChem CID: 156573473
• Molecular Formula: C34H33F2N7O14P2S
• Molecular Weight: 895.68 g/mol
• Exact Mass: 895.12
• IUPAC Name: [4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-18-(2,4-dioxopyrimidin-1-yl)-9,19-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(SCc3ccc(OC(=O)c4ccc(O)cc4)cc3)O[C@@H]3[C@H](F)[C@@H](CCOP(=O)(O)O[C@H]2[C@H]1F)O[C@H]3n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C34H33F2N7O14P2S/c35-24-21-10-12-51-58(48,49)56-27-22(55-31(25(27)36)43-16-40-26-29(37)38-15-39-30(26)43)13-52-59(50,57-28(24)32(54-21)42-11-9-23(45)41-34(42)47)60-14-17-1-7-20(8-2-17)53-33(46)18-3-5-19(44)6-4-18/h1-9,11,15-16,21-22,24-25,27-28,31-32,44H,10,12-14H2,(H,48,49)(H2,37,38,39)(H,41,45,47)/t21-,22-,24-,25-,27-,28-,31-,32-,59?/m1/s1
• InChIKey: RJCWXXSBBJQVPF-SOELKDHPSA-N
• XLogP: 3.70
• 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	3.70
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,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-18-(2,4-dioxopyrimidin-1-yl)-9,19-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate?

The IUPAC name of [4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-18-(2,4-dioxopyrimidin-1-yl)-9,19-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate (CID 156573473) is [4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-18-(2,4-dioxopyrimidin-1-yl)-9,19-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate.

What is the SMILES notation for [4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-18-(2,4-dioxopyrimidin-1-yl)-9,19-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate?

The canonical SMILES for [4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-18-(2,4-dioxopyrimidin-1-yl)-9,19-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(SCc3ccc(OC(=O)c4ccc(O)cc4)cc3)O[C@@H]3[C@H](F)[C@@H](CCOP(=O)(O)O[C@H]2[C@H]1F)O[C@H]3n1ccc(=O)[nH]c1=O.

What is the InChIKey of [4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-18-(2,4-dioxopyrimidin-1-yl)-9,19-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate?

The InChIKey is RJCWXXSBBJQVPF-SOELKDHPSA-N. The full InChI is InChI=1S/C34H33F2N7O14P2S/c35-24-21-10-12-51-58(48,49)56-27-22(55-31(25(27)36)43-16-40-26-29(37)38-15-39-30(26)43)13-52-59(50,57-28(24)32(54-21)42-11-9-23(45)41-34(42)47)60-14-17-1-7-20(8-2-17)53-33(46)18-3-5-19(44)6-4-18/h1-9,11,15-16,21-22,24-25,27-28,31-32,44H,10,12-14H2,(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,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-18-(2,4-dioxopyrimidin-1-yl)-9,19-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate?

[4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-18-(2,4-dioxopyrimidin-1-yl)-9,19-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate has a molecular weight of 895.68 g/mol, XLogP of 3.70, 7 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-18-(2,4-dioxopyrimidin-1-yl)-9,19-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,17-hexaoxa-3λ5,12λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] 4-hydroxybenzoate is sourced from PubChem (CID 156573473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).