[4-[[(1R,3R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(2-azidoethoxy)benzoate

C36H37N13O13P2S2 — CID 170936614

About [4-[[(1R,3R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(2-azidoethoxy)benzoate

[4-[[(1R,3R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(2-azidoethoxy)benzoate (PubChem CID 170936614) has the molecular formula C36H37N13O13P2S2 and a molecular weight of 985.85 g/mol. Its IUPAC name is [4-[[(1R,3R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(2-azidoethoxy)benzoate.

Molecular Properties

• Compound Name: [4-[[(1R,3R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(2-azidoethoxy)benzoate
• PubChem CID: 170936614
• Molecular Formula: C36H37N13O13P2S2
• Molecular Weight: 985.85 g/mol
• Exact Mass: 985.16
• IUPAC Name: [4-[[(1R,3R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(2-azidoethoxy)benzoate
• SMILES: [N-]=[N+]=NCCOc1ccc(C(=O)Oc2ccc(CS[P@]3(=O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O3)[C@@H]4O)cc2)cc1
• InChI: InChI=1S/C36H37N13O13P2S2/c37-30-24-32(42-14-40-30)48(16-44-24)34-27(51)28-23(60-34)12-57-64(54,66-13-18-1-5-21(6-2-18)58-36(52)19-3-7-20(8-4-19)55-10-9-46-47-39)62-29-26(50)22(11-56-63(53,65)61-28)59-35(29)49-17-45-25-31(38)41-15-43-33(25)49/h1-8,14-17,22-23,26-29,34-35,50-51H,9-13H2,(H,53,65)(H2,37,40,42)(H2,38,41,43)/t22-,23-,26-,27-,28-,29-,34-,35-,63?,64-/m1/s1
• InChIKey: RSALIVYFRLRWGE-HVSRQIQKSA-N
• XLogP: 3.33
• TPSA: 356.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.85
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,3R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(2-azidoethoxy)benzoate?

The IUPAC name of [4-[[(1R,3R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(2-azidoethoxy)benzoate (CID 170936614) is [4-[[(1R,3R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(2-azidoethoxy)benzoate.

What is the SMILES notation for [4-[[(1R,3R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(2-azidoethoxy)benzoate?

The canonical SMILES for [4-[[(1R,3R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(2-azidoethoxy)benzoate is [N-]=[N+]=NCCOc1ccc(C(=O)Oc2ccc(CS[P@]3(=O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4OP(O)(=S)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O3)[C@@H]4O)cc2)cc1.

What is the InChIKey of [4-[[(1R,3R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(2-azidoethoxy)benzoate?

The InChIKey is RSALIVYFRLRWGE-HVSRQIQKSA-N. The full InChI is InChI=1S/C36H37N13O13P2S2/c37-30-24-32(42-14-40-30)48(16-44-24)34-27(51)28-23(60-34)12-57-64(54,66-13-18-1-5-21(6-2-18)58-36(52)19-3-7-20(8-4-19)55-10-9-46-47-39)62-29-26(50)22(11-56-63(53,65)61-28)59-35(29)49-17-45-25-31(38)41-15-43-33(25)49/h1-8,14-17,22-23,26-29,34-35,50-51H,9-13H2,(H,53,65)(H2,37,40,42)(H2,38,41,43)/t22-,23-,26-,27-,28-,29-,34-,35-,63?,64-/m1/s1.

What are the key properties of [4-[[(1R,3R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(2-azidoethoxy)benzoate?

[4-[[(1R,3R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(2-azidoethoxy)benzoate has a molecular weight of 985.85 g/mol, XLogP of 3.33, 11 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R,3R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-(2-azidoethoxy)benzoate is sourced from PubChem (CID 170936614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).