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

C33H32FN7O14P2S — CID 156573476

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

[4-[[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9-fluoro-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 (PubChem CID 156573476) has the molecular formula C33H32FN7O14P2S and a molecular weight of 863.67 g/mol. Its IUPAC name is [4-[[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9-fluoro-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.

Molecular Properties

• Compound Name: [4-[[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9-fluoro-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
• PubChem CID: 156573476
• Molecular Formula: C33H32FN7O14P2S
• Molecular Weight: 863.67 g/mol
• Exact Mass: 863.12
• IUPAC Name: [4-[[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9-fluoro-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
• SMILES: Nc1ncnc2c1ncn2[C@@H]1OC2COP(=O)(O)O[C@@H]3C[C@@H](COP(=O)(SCc4ccc(OC(=O)c5ccc(O)cc5)cc4)O[C@H]2[C@H]1F)O[C@H]3n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C33H32FN7O14P2S/c34-25-27-23(53-31(25)41-16-38-26-28(35)36-15-37-29(26)41)13-49-56(46,47)54-22-11-21(51-30(22)40-10-9-24(43)39-33(40)45)12-50-57(48,55-27)58-14-17-1-7-20(8-2-17)52-32(44)18-3-5-19(42)6-4-18/h1-10,15-16,21-23,25,27,30-31,42H,11-14H2,(H,46,47)(H2,35,36,37)(H,39,43,45)/t21-,22+,23?,25+,27+,30+,31+,57?/m0/s1
• InChIKey: HFFMWBSPVDTKIK-GDSGWCJTSA-N
• XLogP: 3.37
• TPSA: 280.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.67
LogP ≤ 5	3.37
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-[[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9-fluoro-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?

The IUPAC name of [4-[[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9-fluoro-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 156573476) is [4-[[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9-fluoro-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.

What is the SMILES notation for [4-[[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9-fluoro-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?

The canonical SMILES for [4-[[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9-fluoro-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 is Nc1ncnc2c1ncn2[C@@H]1OC2COP(=O)(O)O[C@@H]3C[C@@H](COP(=O)(SCc4ccc(OC(=O)c5ccc(O)cc5)cc4)O[C@H]2[C@H]1F)O[C@H]3n1ccc(=O)[nH]c1=O.

What is the InChIKey of [4-[[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9-fluoro-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?

The InChIKey is HFFMWBSPVDTKIK-GDSGWCJTSA-N. The full InChI is InChI=1S/C33H32FN7O14P2S/c34-25-27-23(53-31(25)41-16-38-26-28(35)36-15-37-29(26)41)13-49-56(46,47)54-22-11-21(51-30(22)40-10-9-24(43)39-33(40)45)12-50-57(48,55-27)58-14-17-1-7-20(8-2-17)52-32(44)18-3-5-19(42)6-4-18/h1-10,15-16,21-23,25,27,30-31,42H,11-14H2,(H,46,47)(H2,35,36,37)(H,39,43,45)/t21-,22+,23?,25+,27+,30+,31+,57?/m0/s1.

What are the key properties of [4-[[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9-fluoro-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?

[4-[[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9-fluoro-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 has a molecular weight of 863.67 g/mol, XLogP of 3.37, 7 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R,8R,9R,10R,15S,17R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9-fluoro-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 is sourced from PubChem (CID 156573476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).