(2E)-2-[(2E,4E)-5-[1-[6-[6-[(2R,3S,4R,5R)-2-[[[[6-aminohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyhexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

C55H80N9O20P3S2 — CID 72735637

About (2E)-2-[(2E,4E)-5-[1-[6-[6-[(2R,3S,4R,5R)-2-[[[[6-aminohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyhexylamino]-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-[6-[(2R,3S,4R,5R)-2-[[[[6-aminohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyhexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (PubChem CID 72735637) has the molecular formula C55H80N9O20P3S2 and a molecular weight of 1344.34 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1-[6-[6-[(2R,3S,4R,5R)-2-[[[[6-aminohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyhexylamino]-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-[6-[(2R,3S,4R,5R)-2-[[[[6-aminohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyhexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
• PubChem CID: 72735637
• Molecular Formula: C55H80N9O20P3S2
• Molecular Weight: 1344.34 g/mol
• Exact Mass: 1343.42
• IUPAC Name: (2E)-2-[(2E,4E)-5-[1-[6-[6-[(2R,3S,4R,5R)-2-[[[[6-aminohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyhexylamino]-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)NCCCCCCO[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCN)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C55H80N9O20P3S2/c1-6-62-42-26-24-38(88(73,74)75)33-40(42)54(2,3)45(62)21-13-11-14-22-46-55(4,5)41-34-39(89(76,77)78)25-27-43(41)63(46)30-18-12-15-23-47(65)58-29-17-8-10-19-31-79-50-44(82-53(49(50)66)64-37-61-48-51(57)59-36-60-52(48)64)35-81-86(69,70)84-87(71,72)83-85(67,68)80-32-20-9-7-16-28-56/h11,13-14,21-22,24-27,33-34,36-37,44,49-50,53,66H,6-10,12,15-20,23,28-32,35,56H2,1-5H3,(H7-,57,58,59,60,65,67,68,69,70,71,72,73,74,75,76,77,78)/t44-,49-,50-,53-/m1/s1
• InChIKey: NEHRPRNJHSTSAO-PCYAQVQDSA-N
• XLogP: 7.22
• TPSA: 430.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1344.34
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-[1-[6-[6-[(2R,3S,4R,5R)-2-[[[[6-aminohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyhexylamino]-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-[6-[(2R,3S,4R,5R)-2-[[[[6-aminohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyhexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (CID 72735637) is (2E)-2-[(2E,4E)-5-[1-[6-[6-[(2R,3S,4R,5R)-2-[[[[6-aminohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyhexylamino]-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-[6-[(2R,3S,4R,5R)-2-[[[[6-aminohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyhexylamino]-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-[6-[(2R,3S,4R,5R)-2-[[[[6-aminohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyhexylamino]-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)NCCCCCCO[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCN)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-[6-[(2R,3S,4R,5R)-2-[[[[6-aminohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyhexylamino]-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 NEHRPRNJHSTSAO-PCYAQVQDSA-N. The full InChI is InChI=1S/C55H80N9O20P3S2/c1-6-62-42-26-24-38(88(73,74)75)33-40(42)54(2,3)45(62)21-13-11-14-22-46-55(4,5)41-34-39(89(76,77)78)25-27-43(41)63(46)30-18-12-15-23-47(65)58-29-17-8-10-19-31-79-50-44(82-53(49(50)66)64-37-61-48-51(57)59-36-60-52(48)64)35-81-86(69,70)84-87(71,72)83-85(67,68)80-32-20-9-7-16-28-56/h11,13-14,21-22,24-27,33-34,36-37,44,49-50,53,66H,6-10,12,15-20,23,28-32,35,56H2,1-5H3,(H7-,57,58,59,60,65,67,68,69,70,71,72,73,74,75,76,77,78)/t44-,49-,50-,53-/m1/s1.

What are the key properties of (2E)-2-[(2E,4E)-5-[1-[6-[6-[(2R,3S,4R,5R)-2-[[[[6-aminohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyhexylamino]-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-[6-[(2R,3S,4R,5R)-2-[[[[6-aminohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyhexylamino]-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 1344.34 g/mol, XLogP of 7.22, 35 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-[6-[(2R,3S,4R,5R)-2-[[[[6-aminohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyhexylamino]-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 72735637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).