[4-[[(1S,3S,6S,8R,9R,10R,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-[2-(13-acetyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate

C53H52N16O13P2S2 — CID 170936657

About [4-[[(1S,3S,6S,8R,9R,10R,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-[2-(13-acetyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate

[4-[[(1S,3S,6S,8R,9R,10R,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-[2-(13-acetyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate (PubChem CID 170936657) has the molecular formula C53H52N16O13P2S2 and a molecular weight of 1247.18 g/mol. Its IUPAC name is [4-[[(1S,3S,6S,8R,9R,10R,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-[2-(13-acetyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate.

Molecular Properties

• Compound Name: [4-[[(1S,3S,6S,8R,9R,10R,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-[2-(13-acetyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate
• PubChem CID: 170936657
• Molecular Formula: C53H52N16O13P2S2
• Molecular Weight: 1247.18 g/mol
• Exact Mass: 1246.28
• IUPAC Name: [4-[[(1S,3S,6S,8R,9R,10R,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-[2-(13-acetyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate
• SMILES: CC(=O)N1Cc2ccccc2-c2c(nnn2CCOc2ccc(C(=O)Oc3ccc(CS[P@]4(=O)N[C@H]5[C@@H](O)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5COP(O)(=S)N[C@@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5CO4)cc3)cc2)-c2ccccc21
• InChI: InChI=1S/C53H52N16O13P2S2/c1-27(70)66-20-30-6-2-3-7-33(30)43-38(34-8-4-5-9-35(34)66)62-65-69(43)18-19-77-31-16-12-29(13-17-31)52(74)80-32-14-10-28(11-15-32)23-86-84(76)64-40-36(81-51(45(40)72)68-26-59-42-48(68)60-53(55)61-49(42)73)21-78-83(75,85)63-39-37(22-79-84)82-50(44(39)71)67-25-58-41-46(54)56-24-57-47(41)67/h2-17,24-26,36-37,39-40,44-45,50-51,71-72H,18-23H2,1H3,(H,64,76)(H2,54,56,57)(H2,63,75,85)(H3,55,60,61,73)/t36-,37-,39+,40-,44-,45-,50-,51-,83?,84+/m1/s1
• InChIKey: RQAHPFXSMFSRPS-AXOFLUBOSA-N
• XLogP: 3.95
• TPSA: 384.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.18
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

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,3S,6S,8R,9R,10R,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-[2-(13-acetyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate?

The IUPAC name of [4-[[(1S,3S,6S,8R,9R,10R,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-[2-(13-acetyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate (CID 170936657) is [4-[[(1S,3S,6S,8R,9R,10R,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-[2-(13-acetyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate.

What is the SMILES notation for [4-[[(1S,3S,6S,8R,9R,10R,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-[2-(13-acetyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate?

The canonical SMILES for [4-[[(1S,3S,6S,8R,9R,10R,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-[2-(13-acetyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate is CC(=O)N1Cc2ccccc2-c2c(nnn2CCOc2ccc(C(=O)Oc3ccc(CS[P@]4(=O)N[C@H]5[C@@H](O)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5COP(O)(=S)N[C@@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5CO4)cc3)cc2)-c2ccccc21.

What is the InChIKey of [4-[[(1S,3S,6S,8R,9R,10R,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-[2-(13-acetyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate?

The InChIKey is RQAHPFXSMFSRPS-AXOFLUBOSA-N. The full InChI is InChI=1S/C53H52N16O13P2S2/c1-27(70)66-20-30-6-2-3-7-33(30)43-38(34-8-4-5-9-35(34)66)62-65-69(43)18-19-77-31-16-12-29(13-17-31)52(74)80-32-14-10-28(11-15-32)23-86-84(76)64-40-36(81-51(45(40)72)68-26-59-42-48(68)60-53(55)61-49(42)73)21-78-83(75,85)63-39-37(22-79-84)82-50(44(39)71)67-25-58-41-46(54)56-24-57-47(41)67/h2-17,24-26,36-37,39-40,44-45,50-51,71-72H,18-23H2,1H3,(H,64,76)(H2,54,56,57)(H2,63,75,85)(H3,55,60,61,73)/t36-,37-,39+,40-,44-,45-,50-,51-,83?,84+/m1/s1.

What are the key properties of [4-[[(1S,3S,6S,8R,9R,10R,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-[2-(13-acetyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate?

[4-[[(1S,3S,6S,8R,9R,10R,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-[2-(13-acetyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate has a molecular weight of 1247.18 g/mol, XLogP of 3.95, 11 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1S,3S,6S,8R,9R,10R,15S,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-[2-(13-acetyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]benzoate is sourced from PubChem (CID 170936657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).