[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8,16-bis(2,4-dioxopyrimidin-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-methylbenzoate

C33H32F2N4O15P2S — CID 161381856

About [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8,16-bis(2,4-dioxopyrimidin-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-methylbenzoate

[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8,16-bis(2,4-dioxopyrimidin-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-methylbenzoate (PubChem CID 161381856) has the molecular formula C33H32F2N4O15P2S and a molecular weight of 856.64 g/mol. Its IUPAC name is [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8,16-bis(2,4-dioxopyrimidin-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-methylbenzoate.

Molecular Properties

• Compound Name: [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8,16-bis(2,4-dioxopyrimidin-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-methylbenzoate
• PubChem CID: 161381856
• Molecular Formula: C33H32F2N4O15P2S
• Molecular Weight: 856.64 g/mol
• Exact Mass: 856.10
• IUPAC Name: [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8,16-bis(2,4-dioxopyrimidin-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-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccc(CSP3(=O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](OP(=O)(O)OC[C@H]5O[C@@H](n6ccc(=O)[nH]c6=O)[C@H](O3)[C@@H]5F)[C@@H]4F)cc2)cc1
• InChI: InChI=1S/C33H32F2N4O15P2S/c1-17-2-6-19(7-3-17)31(42)50-20-8-4-18(5-9-20)16-57-56(47)49-15-22-25(34)27(29(52-22)38-12-10-23(40)36-32(38)43)53-55(45,46)48-14-21-26(35)28(54-56)30(51-21)39-13-11-24(41)37-33(39)44/h2-13,21-22,25-30H,14-16H2,1H3,(H,45,46)(H,36,40,43)(H,37,41,44)/t21-,22-,25-,26-,27-,28-,29-,30-,56?/m1/s1
• InChIKey: VRVAMFOSHLVKAU-BRBSPMKFSA-N
• XLogP: 3.04
• TPSA: 245.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.64
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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,9S,14R,16R,17R,18R)-8,16-bis(2,4-dioxopyrimidin-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-methylbenzoate?

The IUPAC name of [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8,16-bis(2,4-dioxopyrimidin-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-methylbenzoate (CID 161381856) is [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8,16-bis(2,4-dioxopyrimidin-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-methylbenzoate.

What is the SMILES notation for [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8,16-bis(2,4-dioxopyrimidin-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-methylbenzoate?

The canonical SMILES for [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8,16-bis(2,4-dioxopyrimidin-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-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(CSP3(=O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](OP(=O)(O)OC[C@H]5O[C@@H](n6ccc(=O)[nH]c6=O)[C@H](O3)[C@@H]5F)[C@@H]4F)cc2)cc1.

What is the InChIKey of [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8,16-bis(2,4-dioxopyrimidin-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-methylbenzoate?

The InChIKey is VRVAMFOSHLVKAU-BRBSPMKFSA-N. The full InChI is InChI=1S/C33H32F2N4O15P2S/c1-17-2-6-19(7-3-17)31(42)50-20-8-4-18(5-9-20)16-57-56(47)49-15-22-25(34)27(29(52-22)38-12-10-23(40)36-32(38)43)53-55(45,46)48-14-21-26(35)28(54-56)30(51-21)39-13-11-24(41)37-33(39)44/h2-13,21-22,25-30H,14-16H2,1H3,(H,45,46)(H,36,40,43)(H,37,41,44)/t21-,22-,25-,26-,27-,28-,29-,30-,56?/m1/s1.

What are the key properties of [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8,16-bis(2,4-dioxopyrimidin-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-methylbenzoate?

[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8,16-bis(2,4-dioxopyrimidin-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-methylbenzoate has a molecular weight of 856.64 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8,16-bis(2,4-dioxopyrimidin-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-methylbenzoate is sourced from PubChem (CID 161381856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).