(2E)-2-[(2E,4E)-5-[1-[6-[5-[6-amino-9-[(2R,3R,4S,5R)-5-[[[[6-azidohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pent-4-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

C54H72N11O20P3S2 — CID 72735458

About (2E)-2-[(2E,4E)-5-[1-[6-[5-[6-amino-9-[(2R,3R,4S,5R)-5-[[[[6-azidohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pent-4-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

(2E)-2-[(2E,4E)-5-[1-[6-[5-[6-amino-9-[(2R,3R,4S,5R)-5-[[[[6-azidohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pent-4-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (PubChem CID 72735458) has the molecular formula C54H72N11O20P3S2 and a molecular weight of 1352.28 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1-[6-[5-[6-amino-9-[(2R,3R,4S,5R)-5-[[[[6-azidohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pent-4-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[1-[6-[5-[6-amino-9-[(2R,3R,4S,5R)-5-[[[[6-azidohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pent-4-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
• PubChem CID: 72735458
• Molecular Formula: C54H72N11O20P3S2
• Molecular Weight: 1352.28 g/mol
• Exact Mass: 1351.36
• IUPAC Name: (2E)-2-[(2E,4E)-5-[1-[6-[5-[6-amino-9-[(2R,3R,4S,5R)-5-[[[[6-azidohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pent-4-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCC#Cc3nc(N)c4ncn([C@@H]5O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCN=[N+]=[N-])[C@@H](O)[C@H]5O)c4n3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C54H72N11O20P3S2/c1-6-63-40-26-24-36(89(75,76)77)32-38(40)53(2,3)43(63)20-12-9-13-21-44-54(4,5)39-33-37(90(78,79)80)25-27-41(39)64(44)30-18-11-15-23-46(66)57-28-16-10-14-22-45-60-50(55)47-51(61-45)65(35-58-47)52-49(68)48(67)42(83-52)34-82-87(71,72)85-88(73,74)84-86(69,70)81-31-19-8-7-17-29-59-62-56/h9,12-13,20-21,24-27,32-33,35,42,48-49,52,67-68H,6-8,10-11,15-19,23,28-31,34H2,1-5H3,(H7-,55,57,60,61,66,69,70,71,72,73,74,75,76,77,78,79,80)/t42-,48-,49-,52-/m1/s1
• InChIKey: KHVLJGSNDSNMCQ-ISKFNYRTSA-N
• XLogP: 7.12
• TPSA: 463.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1352.28
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-[1-[6-[5-[6-amino-9-[(2R,3R,4S,5R)-5-[[[[6-azidohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pent-4-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The IUPAC name of (2E)-2-[(2E,4E)-5-[1-[6-[5-[6-amino-9-[(2R,3R,4S,5R)-5-[[[[6-azidohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pent-4-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (CID 72735458) is (2E)-2-[(2E,4E)-5-[1-[6-[5-[6-amino-9-[(2R,3R,4S,5R)-5-[[[[6-azidohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pent-4-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[1-[6-[5-[6-amino-9-[(2R,3R,4S,5R)-5-[[[[6-azidohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pent-4-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[1-[6-[5-[6-amino-9-[(2R,3R,4S,5R)-5-[[[[6-azidohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pent-4-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCC#Cc3nc(N)c4ncn([C@@H]5O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCN=[N+]=[N-])[C@@H](O)[C@H]5O)c4n3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of (2E)-2-[(2E,4E)-5-[1-[6-[5-[6-amino-9-[(2R,3R,4S,5R)-5-[[[[6-azidohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pent-4-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The InChIKey is KHVLJGSNDSNMCQ-ISKFNYRTSA-N. The full InChI is InChI=1S/C54H72N11O20P3S2/c1-6-63-40-26-24-36(89(75,76)77)32-38(40)53(2,3)43(63)20-12-9-13-21-44-54(4,5)39-33-37(90(78,79)80)25-27-41(39)64(44)30-18-11-15-23-46(66)57-28-16-10-14-22-45-60-50(55)47-51(61-45)65(35-58-47)52-49(68)48(67)42(83-52)34-82-87(71,72)85-88(73,74)84-86(69,70)81-31-19-8-7-17-29-59-62-56/h9,12-13,20-21,24-27,32-33,35,42,48-49,52,67-68H,6-8,10-11,15-19,23,28-31,34H2,1-5H3,(H7-,55,57,60,61,66,69,70,71,72,73,74,75,76,77,78,79,80)/t42-,48-,49-,52-/m1/s1.

What are the key properties of (2E)-2-[(2E,4E)-5-[1-[6-[5-[6-amino-9-[(2R,3R,4S,5R)-5-[[[[6-azidohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pent-4-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

(2E)-2-[(2E,4E)-5-[1-[6-[5-[6-amino-9-[(2R,3R,4S,5R)-5-[[[[6-azidohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pent-4-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate has a molecular weight of 1352.28 g/mol, XLogP of 7.12, 31 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[1-[6-[5-[6-amino-9-[(2R,3R,4S,5R)-5-[[[[6-azidohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pent-4-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 72735458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).