[4-[[(1R,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-18-fluoro-11-hydroxy-17-methoxy-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

C34H34FN7O15P2S — CID 166778460

About [4-[[(1R,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-18-fluoro-11-hydroxy-17-methoxy-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-[[(1R,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-18-fluoro-11-hydroxy-17-methoxy-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 166778460) has the molecular formula C34H34FN7O15P2S and a molecular weight of 893.69 g/mol. Its IUPAC name is [4-[[(1R,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-18-fluoro-11-hydroxy-17-methoxy-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-[[(1R,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-18-fluoro-11-hydroxy-17-methoxy-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: 166778460
• Molecular Formula: C34H34FN7O15P2S
• Molecular Weight: 893.69 g/mol
• Exact Mass: 893.13
• IUPAC Name: [4-[[(1R,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-18-fluoro-11-hydroxy-17-methoxy-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: CO[C@H]1[C@H]2OP(=O)(SCc3ccc(OC(=O)c4ccc(O)cc4)cc3)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)OC[C@H]1O[C@H]2n1ccc(=O)[nH]c1=O)[C@@H]3F
• InChI: InChI=1S/C34H34FN7O15P2S/c1-50-26-22-13-51-58(47,48)56-27-24(35)21(54-31(27)42-16-39-25-29(36)37-15-38-30(25)42)12-52-59(49,57-28(26)32(55-22)41-11-10-23(44)40-34(41)46)60-14-17-2-8-20(9-3-17)53-33(45)18-4-6-19(43)7-5-18/h2-11,15-16,21-22,24,26-28,31-32,43H,12-14H2,1H3,(H,47,48)(H2,36,37,38)(H,40,44,46)/t21-,22-,24-,26-,27-,28-,31-,32-,59?/m1/s1
• InChIKey: VSCCNIHUXJPPLS-JZCFVOLJSA-N
• XLogP: 2.99
• TPSA: 289.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.69
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-18-fluoro-11-hydroxy-17-methoxy-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-[[(1R,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-18-fluoro-11-hydroxy-17-methoxy-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 166778460) is [4-[[(1R,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-18-fluoro-11-hydroxy-17-methoxy-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-[[(1R,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-18-fluoro-11-hydroxy-17-methoxy-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-[[(1R,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-18-fluoro-11-hydroxy-17-methoxy-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 CO[C@H]1[C@H]2OP(=O)(SCc3ccc(OC(=O)c4ccc(O)cc4)cc3)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)OC[C@H]1O[C@H]2n1ccc(=O)[nH]c1=O)[C@@H]3F.

What is the InChIKey of [4-[[(1R,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-18-fluoro-11-hydroxy-17-methoxy-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 VSCCNIHUXJPPLS-JZCFVOLJSA-N. The full InChI is InChI=1S/C34H34FN7O15P2S/c1-50-26-22-13-51-58(47,48)56-27-24(35)21(54-31(27)42-16-39-25-29(36)37-15-38-30(25)42)12-52-59(49,57-28(26)32(55-22)41-11-10-23(44)40-34(41)46)60-14-17-2-8-20(9-3-17)53-33(45)18-4-6-19(43)7-5-18/h2-11,15-16,21-22,24,26-28,31-32,43H,12-14H2,1H3,(H,47,48)(H2,36,37,38)(H,40,44,46)/t21-,22-,24-,26-,27-,28-,31-,32-,59?/m1/s1.

What are the key properties of [4-[[(1R,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-18-fluoro-11-hydroxy-17-methoxy-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-[[(1R,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-18-fluoro-11-hydroxy-17-methoxy-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 893.69 g/mol, XLogP of 2.99, 8 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(2,4-dioxopyrimidin-1-yl)-18-fluoro-11-hydroxy-17-methoxy-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 166778460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).