[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

C33H31F2N7O14P2S — CID 170260139

About [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

[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 (PubChem CID 170260139) has the molecular formula C33H31F2N7O14P2S and a molecular weight of 881.66 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 170260139
• Molecular Formula: C33H31F2N7O14P2S
• Molecular Weight: 881.66 g/mol
• Exact Mass: 881.11
• IUPAC Name: [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
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](F)C(CO[P@](=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/C33H31F2N7O14P2S/c34-23-20-11-51-58(49,59-13-16-1-7-19(8-2-16)52-32(45)17-3-5-18(43)6-4-17)56-26-21(54-30(24(26)35)42-15-39-25-28(36)37-14-38-29(25)42)12-50-57(47,48)55-27(23)31(53-20)41-10-9-22(44)40-33(41)46/h1-10,14-15,20-21,23-24,26-27,30-31,43H,11-13H2,(H,47,48)(H2,36,37,38)(H,40,44,46)/t20?,21-,23-,24-,26-,27-,30-,31-,58+/m1/s1
• InChIKey: PRWYEFOJTJSDLO-FOJVFVPOSA-N
• XLogP: 3.31
• TPSA: 280.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.66
LogP ≤ 5	3.31
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,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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](F)C(CO[P@](=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-[[(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?

The InChIKey is PRWYEFOJTJSDLO-FOJVFVPOSA-N. The full InChI is InChI=1S/C33H31F2N7O14P2S/c34-23-20-11-51-58(49,59-13-16-1-7-19(8-2-16)52-32(45)17-3-5-18(43)6-4-17)56-26-21(54-30(24(26)35)42-15-39-25-28(36)37-14-38-29(25)42)12-50-57(47,48)55-27(23)31(53-20)41-10-9-22(44)40-33(41)46/h1-10,14-15,20-21,23-24,26-27,30-31,43H,11-13H2,(H,47,48)(H2,36,37,38)(H,40,44,46)/t20?,21-,23-,24-,26-,27-,30-,31-,58+/m1/s1.

What are the key properties of [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?

[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 has a molecular weight of 881.66 g/mol, XLogP of 3.31, 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,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 is sourced from PubChem (CID 170260139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).