[4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-5-phenylpyrimidin-1-yl)-17,18-difluoro-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-hydroxybenzoate

C39H35F2N7O14P2S — CID 163651288

About [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-5-phenylpyrimidin-1-yl)-17,18-difluoro-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-hydroxybenzoate

[4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-5-phenylpyrimidin-1-yl)-17,18-difluoro-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-hydroxybenzoate (PubChem CID 163651288) has the molecular formula C39H35F2N7O14P2S and a molecular weight of 957.75 g/mol. Its IUPAC name is [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-5-phenylpyrimidin-1-yl)-17,18-difluoro-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-hydroxybenzoate.

Molecular Properties

• Compound Name: [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-5-phenylpyrimidin-1-yl)-17,18-difluoro-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-hydroxybenzoate
• PubChem CID: 163651288
• Molecular Formula: C39H35F2N7O14P2S
• Molecular Weight: 957.75 g/mol
• Exact Mass: 957.14
• IUPAC Name: [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-5-phenylpyrimidin-1-yl)-17,18-difluoro-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-hydroxybenzoate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](F)[C@@H](CO[P@@](=O)(SCc4ccc(OC(=O)c5ccc(O)cc5)cc4)O[C@@H]1[C@@H]2F)O[C@H]3n1cc(-c2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C39H35F2N7O14P2S/c40-28-27-16-57-64(55,65-17-20-6-12-24(13-7-20)58-38(51)22-8-10-23(49)11-9-22)62-32-29(41)26(60-37(32)48-19-45-30-33(42)43-18-44-34(30)48)15-56-63(53,54)61-31(28)36(59-27)47-14-25(35(50)46-39(47)52)21-4-2-1-3-5-21/h1-14,18-19,26-29,31-32,36-37,49H,15-17H2,(H,53,54)(H2,42,43,44)(H,46,50,52)/t26-,27-,28-,29-,31-,32-,36-,37-,64-/m1/s1
• InChIKey: IMLXZOXNKZEDCO-YEZCWPINSA-N
• XLogP: 4.98
• TPSA: 280.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.75
LogP ≤ 5	4.98
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,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-5-phenylpyrimidin-1-yl)-17,18-difluoro-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-hydroxybenzoate?

The IUPAC name of [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-5-phenylpyrimidin-1-yl)-17,18-difluoro-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-hydroxybenzoate (CID 163651288) is [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-5-phenylpyrimidin-1-yl)-17,18-difluoro-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-hydroxybenzoate.

What is the SMILES notation for [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-5-phenylpyrimidin-1-yl)-17,18-difluoro-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-hydroxybenzoate?

The canonical SMILES for [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-5-phenylpyrimidin-1-yl)-17,18-difluoro-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-hydroxybenzoate is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](F)[C@@H](CO[P@@](=O)(SCc4ccc(OC(=O)c5ccc(O)cc5)cc4)O[C@@H]1[C@@H]2F)O[C@H]3n1cc(-c2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-5-phenylpyrimidin-1-yl)-17,18-difluoro-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-hydroxybenzoate?

The InChIKey is IMLXZOXNKZEDCO-YEZCWPINSA-N. The full InChI is InChI=1S/C39H35F2N7O14P2S/c40-28-27-16-57-64(55,65-17-20-6-12-24(13-7-20)58-38(51)22-8-10-23(49)11-9-22)62-32-29(41)26(60-37(32)48-19-45-30-33(42)43-18-44-34(30)48)15-56-63(53,54)61-31(28)36(59-27)47-14-25(35(50)46-39(47)52)21-4-2-1-3-5-21/h1-14,18-19,26-29,31-32,36-37,49H,15-17H2,(H,53,54)(H2,42,43,44)(H,46,50,52)/t26-,27-,28-,29-,31-,32-,36-,37-,64-/m1/s1.

What are the key properties of [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-5-phenylpyrimidin-1-yl)-17,18-difluoro-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-hydroxybenzoate?

[4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-5-phenylpyrimidin-1-yl)-17,18-difluoro-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-hydroxybenzoate has a molecular weight of 957.75 g/mol, XLogP of 4.98, 8 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1S,3R,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-8-(2,4-dioxo-5-phenylpyrimidin-1-yl)-17,18-difluoro-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-hydroxybenzoate is sourced from PubChem (CID 163651288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).