N-[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(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-hydroxybenzamide

C33H32F2N8O13P2S — CID 166778399

About N-[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(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-hydroxybenzamide

N-[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(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-hydroxybenzamide (PubChem CID 166778399) has the molecular formula C33H32F2N8O13P2S and a molecular weight of 880.67 g/mol. Its IUPAC name is N-[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(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-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(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-hydroxybenzamide
• PubChem CID: 166778399
• Molecular Formula: C33H32F2N8O13P2S
• Molecular Weight: 880.67 g/mol
• Exact Mass: 880.13
• IUPAC Name: N-[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(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-hydroxybenzamide
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(SCc3ccc(NC(=O)c4ccc(O)cc4)cc3)O[C@@H]3[C@H](F)[C@@H](COP(=O)(O)O[C@@H]1[C@@H]2F)O[C@H]3n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C33H32F2N8O13P2S/c34-23-21-12-52-58(50,59-13-16-1-5-18(6-2-16)40-30(46)17-3-7-19(44)8-4-17)56-27-24(35)20(53-31(27)42-10-9-22(45)41-33(42)47)11-51-57(48,49)55-26(23)32(54-21)43-15-39-25-28(36)37-14-38-29(25)43/h1-10,14-15,20-21,23-24,26-27,31-32,44H,11-13H2,(H,40,46)(H,48,49)(H2,36,37,38)(H,41,45,47)/t20-,21-,23-,24-,26-,27-,31-,32-,58?/m1/s1
• InChIKey: QAJSXGWCHUIAEV-PSJATGQYSA-N
• XLogP: 3.35
• TPSA: 283.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.67
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(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-hydroxybenzamide?

The IUPAC name of N-[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(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-hydroxybenzamide (CID 166778399) is N-[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(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-hydroxybenzamide.

What is the SMILES notation for N-[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(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-hydroxybenzamide?

The canonical SMILES for N-[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(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-hydroxybenzamide is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(SCc3ccc(NC(=O)c4ccc(O)cc4)cc3)O[C@@H]3[C@H](F)[C@@H](COP(=O)(O)O[C@@H]1[C@@H]2F)O[C@H]3n1ccc(=O)[nH]c1=O.

What is the InChIKey of N-[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(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-hydroxybenzamide?

The InChIKey is QAJSXGWCHUIAEV-PSJATGQYSA-N. The full InChI is InChI=1S/C33H32F2N8O13P2S/c34-23-21-12-52-58(50,59-13-16-1-5-18(6-2-16)40-30(46)17-3-7-19(44)8-4-17)56-27-24(35)20(53-31(27)42-10-9-22(45)41-33(42)47)11-51-57(48,49)55-26(23)32(54-21)43-15-39-25-28(36)37-14-38-29(25)43/h1-10,14-15,20-21,23-24,26-27,31-32,44H,11-13H2,(H,40,46)(H,48,49)(H2,36,37,38)(H,41,45,47)/t20-,21-,23-,24-,26-,27-,31-,32-,58?/m1/s1.

What are the key properties of N-[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(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-hydroxybenzamide?

N-[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(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-hydroxybenzamide has a molecular weight of 880.67 g/mol, XLogP of 3.35, 7 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1S,6R,8R,9S,14R,16R,17R,18R)-8-(6-aminopurin-9-yl)-16-(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-hydroxybenzamide is sourced from PubChem (CID 166778399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).