[4-[[(1S,6S,8R,9R,14R,16R,17R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-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

C34H34FN7O13P2S — CID 161132108

About [4-[[(1S,6S,8R,9R,14R,16R,17R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-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,6S,8R,9R,14R,16R,17R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-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 161132108) has the molecular formula C34H34FN7O13P2S and a molecular weight of 861.69 g/mol. Its IUPAC name is [4-[[(1S,6S,8R,9R,14R,16R,17R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-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,6S,8R,9R,14R,16R,17R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-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: 161132108
• Molecular Formula: C34H34FN7O13P2S
• Molecular Weight: 861.69 g/mol
• Exact Mass: 861.14
• IUPAC Name: [4-[[(1S,6S,8R,9R,14R,16R,17R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-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]4C[C@@H](OP(=O)(O)OC[C@H]5O[C@@H](n6ccc(=O)[nH]c6=O)[C@H](O3)[C@@H]5F)[C@H](n3cnc5c(N)ncnc53)O4)cc2)cc1
• InChI: InChI=1S/C34H34FN7O13P2S/c1-18-2-6-20(7-3-18)33(44)52-21-8-4-19(5-9-21)15-58-57(48)50-13-22-12-23(31(51-22)42-17-39-27-29(36)37-16-38-30(27)42)54-56(46,47)49-14-24-26(35)28(55-57)32(53-24)41-11-10-25(43)40-34(41)45/h2-11,16-17,22-24,26,28,31-32H,12-15H2,1H3,(H,46,47)(H2,36,37,38)(H,40,43,45)/t22-,23+,24+,26+,28+,31+,32+,57?/m0/s1
• InChIKey: UMIDAJNJKWOWIU-FOXGBKKCSA-N
• XLogP: 3.97
• TPSA: 260.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.69
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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,6S,8R,9R,14R,16R,17R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-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,6S,8R,9R,14R,16R,17R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-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 161132108) is [4-[[(1S,6S,8R,9R,14R,16R,17R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-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,6S,8R,9R,14R,16R,17R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-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,6S,8R,9R,14R,16R,17R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-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]4C[C@@H](OP(=O)(O)OC[C@H]5O[C@@H](n6ccc(=O)[nH]c6=O)[C@H](O3)[C@@H]5F)[C@H](n3cnc5c(N)ncnc53)O4)cc2)cc1.

What is the InChIKey of [4-[[(1S,6S,8R,9R,14R,16R,17R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-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 UMIDAJNJKWOWIU-FOXGBKKCSA-N. The full InChI is InChI=1S/C34H34FN7O13P2S/c1-18-2-6-20(7-3-18)33(44)52-21-8-4-19(5-9-21)15-58-57(48)50-13-22-12-23(31(51-22)42-17-39-27-29(36)37-16-38-30(27)42)54-56(46,47)49-14-24-26(35)28(55-57)32(53-24)41-11-10-25(43)40-34(41)45/h2-11,16-17,22-24,26,28,31-32H,12-15H2,1H3,(H,46,47)(H2,36,37,38)(H,40,43,45)/t22-,23+,24+,26+,28+,31+,32+,57?/m0/s1.

What are the key properties of [4-[[(1S,6S,8R,9R,14R,16R,17R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-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,6S,8R,9R,14R,16R,17R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-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 861.69 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1S,6S,8R,9R,14R,16R,17R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-17-fluoro-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 161132108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).