[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-[[[5-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]methyl]benzoate

C87H128F2N11O26P3S2 — CID 175700347

About [4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-[[[5-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]methyl]benzoate

[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-[[[5-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]methyl]benzoate (PubChem CID 175700347) has the molecular formula C87H128F2N11O26P3S2 and a molecular weight of 1939.08 g/mol. Its IUPAC name is [4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-[[[5-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: [4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-[[[5-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]methyl]benzoate
• PubChem CID: 175700347
• Molecular Formula: C87H128F2N11O26P3S2
• Molecular Weight: 1939.08 g/mol
• Exact Mass: 1937.77
• IUPAC Name: [4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-[[[5-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]methyl]benzoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCC(=O)NCc1ccc(C(=O)Oc2ccc(COC(=O)N(C)CCOC(=O)Nc3ncnc4c3ncn4[C@@H]3O[C@@H]4COP(O)(=S)O[C@@H]5[C@H](O)[C@@H](COP(=O)(S)O[C@H]4[C@H]3F)O[C@H]5n3cc(F)c4c(=O)[nH]cnc43)cc2)cc1)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C87H128F2N11O26P3S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-71(103)115-54-65(121-72(104)38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)55-118-127(110,111)117-49-47-90-69(101)35-34-36-70(102)91-51-61-39-43-63(44-40-61)85(107)122-64-45-41-62(42-46-64)53-116-87(109)98(3)48-50-114-86(108)97-79-75-81(94-58-92-79)100(60-96-75)83-74(89)77-68(124-83)57-120-129(113,131)126-78-76(105)67(56-119-128(112,130)125-77)123-84(78)99-52-66(88)73-80(99)93-59-95-82(73)106/h39-46,52,58-60,65,67-68,74,76-78,83-84,105H,4-38,47-51,53-57H2,1-3H3,(H,90,101)(H,91,102)(H,110,111)(H,112,130)(H,113,131)(H,93,95,106)(H,92,94,97,108)/t65-,67-,68-,74-,76-,77-,78-,83-,84-,128?,129?/m1/s1
• InChIKey: FGEAQHICEARVKN-QGDAOVOESA-N
• XLogP: 16.32
• TPSA: 467.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 58
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1939.08
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-[[[5-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]methyl]benzoate?

The IUPAC name of [4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-[[[5-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]methyl]benzoate (CID 175700347) is [4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-[[[5-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]methyl]benzoate.

What is the SMILES notation for [4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-[[[5-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]methyl]benzoate?

The canonical SMILES for [4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-[[[5-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]methyl]benzoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCC(=O)NCc1ccc(C(=O)Oc2ccc(COC(=O)N(C)CCOC(=O)Nc3ncnc4c3ncn4[C@@H]3O[C@@H]4COP(O)(=S)O[C@@H]5[C@H](O)[C@@H](COP(=O)(S)O[C@H]4[C@H]3F)O[C@H]5n3cc(F)c4c(=O)[nH]cnc43)cc2)cc1)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-[[[5-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]methyl]benzoate?

The InChIKey is FGEAQHICEARVKN-QGDAOVOESA-N. The full InChI is InChI=1S/C87H128F2N11O26P3S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-71(103)115-54-65(121-72(104)38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)55-118-127(110,111)117-49-47-90-69(101)35-34-36-70(102)91-51-61-39-43-63(44-40-61)85(107)122-64-45-41-62(42-46-64)53-116-87(109)98(3)48-50-114-86(108)97-79-75-81(94-58-92-79)100(60-96-75)83-74(89)77-68(124-83)57-120-129(113,131)126-78-76(105)67(56-119-128(112,130)125-77)123-84(78)99-52-66(88)73-80(99)93-59-95-82(73)106/h39-46,52,58-60,65,67-68,74,76-78,83-84,105H,4-38,47-51,53-57H2,1-3H3,(H,90,101)(H,91,102)(H,110,111)(H,112,130)(H,113,131)(H,93,95,106)(H,92,94,97,108)/t65-,67-,68-,74-,76-,77-,78-,83-,84-,128?,129?/m1/s1.

What are the key properties of [4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-[[[5-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]methyl]benzoate?

[4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-[[[5-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]methyl]benzoate has a molecular weight of 1939.08 g/mol, XLogP of 16.32, 58 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-fluoro-17-(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,18-dihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl-methylcarbamoyl]oxymethyl]phenyl] 4-[[[5-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]methyl]benzoate is sourced from PubChem (CID 175700347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).