[(2S,4S,5S)-6-acetyl-2-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-8-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]phenoxy]-4,5-dimethyloxan-3-yl] acetate

C54H66F2N12O19P2S — CID 163887856

About [(2S,4S,5S)-6-acetyl-2-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-8-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]phenoxy]-4,5-dimethyloxan-3-yl] acetate

[(2S,4S,5S)-6-acetyl-2-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-8-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]phenoxy]-4,5-dimethyloxan-3-yl] acetate (PubChem CID 163887856) has the molecular formula C54H66F2N12O19P2S and a molecular weight of 1319.20 g/mol. Its IUPAC name is [(2S,4S,5S)-6-acetyl-2-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-8-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]phenoxy]-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,4S,5S)-6-acetyl-2-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-8-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]phenoxy]-4,5-dimethyloxan-3-yl] acetate
• PubChem CID: 163887856
• Molecular Formula: C54H66F2N12O19P2S
• Molecular Weight: 1319.20 g/mol
• Exact Mass: 1318.37
• IUPAC Name: [(2S,4S,5S)-6-acetyl-2-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-8-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]phenoxy]-4,5-dimethyloxan-3-yl] acetate
• SMILES: CC(=O)OC1[C@H](Oc2ccc(CSP3(=O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]cnc65)[C@H](F)[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4O3)cc2NC(=O)CCCCCNC(=O)CCCCCN2C(=O)C=CC2=O)OC(C(C)=O)[C@@H](C)[C@@H]1C
• InChI: InChI=1S/C54H66F2N12O19P2S/c1-27-28(2)45(81-30(4)70)54(85-44(27)29(3)69)84-33-14-13-31(19-32(33)65-37(72)12-7-5-9-17-58-36(71)11-8-6-10-18-66-38(73)15-16-39(66)74)22-90-89(78)80-21-35-46(40(55)52(83-35)68-26-64-43-50(68)61-24-62-51(43)75)86-88(76,77)79-20-34-47(87-89)41(56)53(82-34)67-25-63-42-48(57)59-23-60-49(42)67/h13-16,19,23-28,34-35,40-41,44-47,52-54H,5-12,17-18,20-22H2,1-4H3,(H,58,71)(H,65,72)(H,76,77)(H2,57,59,60)(H,61,62,75)/t27-,28-,34+,35+,40+,41+,44?,45?,46+,47+,52+,53+,54+,89?/m0/s1
• InChIKey: PYYVDCZQTDCBFW-HJOGVKFRSA-N
• XLogP: 4.97
• TPSA: 400.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1319.20
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-6-acetyl-2-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-8-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]phenoxy]-4,5-dimethyloxan-3-yl] acetate?

The IUPAC name of [(2S,4S,5S)-6-acetyl-2-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-8-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]phenoxy]-4,5-dimethyloxan-3-yl] acetate (CID 163887856) is [(2S,4S,5S)-6-acetyl-2-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-8-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]phenoxy]-4,5-dimethyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,4S,5S)-6-acetyl-2-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-8-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]phenoxy]-4,5-dimethyloxan-3-yl] acetate?

The canonical SMILES for [(2S,4S,5S)-6-acetyl-2-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-8-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]phenoxy]-4,5-dimethyloxan-3-yl] acetate is CC(=O)OC1[C@H](Oc2ccc(CSP3(=O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]cnc65)[C@H](F)[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4O3)cc2NC(=O)CCCCCNC(=O)CCCCCN2C(=O)C=CC2=O)OC(C(C)=O)[C@@H](C)[C@@H]1C.

What is the InChIKey of [(2S,4S,5S)-6-acetyl-2-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-8-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]phenoxy]-4,5-dimethyloxan-3-yl] acetate?

The InChIKey is PYYVDCZQTDCBFW-HJOGVKFRSA-N. The full InChI is InChI=1S/C54H66F2N12O19P2S/c1-27-28(2)45(81-30(4)70)54(85-44(27)29(3)69)84-33-14-13-31(19-32(33)65-37(72)12-7-5-9-17-58-36(71)11-8-6-10-18-66-38(73)15-16-39(66)74)22-90-89(78)80-21-35-46(40(55)52(83-35)68-26-64-43-50(68)61-24-62-51(43)75)86-88(76,77)79-20-34-47(87-89)41(56)53(82-34)67-25-63-42-48(57)59-23-60-49(42)67/h13-16,19,23-28,34-35,40-41,44-47,52-54H,5-12,17-18,20-22H2,1-4H3,(H,58,71)(H,65,72)(H,76,77)(H2,57,59,60)(H,61,62,75)/t27-,28-,34+,35+,40+,41+,44?,45?,46+,47+,52+,53+,54+,89?/m0/s1.

What are the key properties of [(2S,4S,5S)-6-acetyl-2-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-8-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]phenoxy]-4,5-dimethyloxan-3-yl] acetate?

[(2S,4S,5S)-6-acetyl-2-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-8-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]phenoxy]-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 1319.20 g/mol, XLogP of 4.97, 22 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5S)-6-acetyl-2-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-8-(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]-2-[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]phenoxy]-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 163887856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).