(2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

C47H66N9O19P3S2 — CID 171429140

IUPAC(2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
SMILESCCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C47H66N9O19P3S2/c1-6-54-34-20-18-30(79(66,67)68)25-32(34)46(2,3)37(54)15-14-16-38-47(4,5)33-26-31(80(69,70)71)19-21-35(33)55(38)24-13-9-10-17-39(57)49-22-11-7-8-12-23-53-76(60,61)74-78(64,65)75-77(62,63)72-27-36-41(58)42(59)45(73-36)56-29-52-40-43(48)50-28-51-44(40)56/h14-16,18-21,25-26,28-29,36,41-42,45,58-59H,6-13,17,22-24,27H2,1-5H3,(H8-,48,49,50,51,53,57,60,61,62,63,64,65,66,67,68,69,70,71)/t36-,41-,42-,45-/m1/s1
InChIKeyXQZRKKHVXCLJIP-OPYUBQIDSA-N
MW1218.14 g/mol
LogP4.69
Rot. Bonds27

About (2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

(2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (PubChem CID 171429140) has the molecular formula C47H66N9O19P3S2 and a molecular weight of 1218.14 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate.

Molecular Properties

Compound Name(2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
PubChem CID171429140
Molecular FormulaC47H66N9O19P3S2
Molecular Weight1218.14 g/mol
Exact Mass1217.31
IUPAC Name(2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
SMILESCCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C47H66N9O19P3S2/c1-6-54-34-20-18-30(79(66,67)68)25-32(34)46(2,3)37(54)15-14-16-38-47(4,5)33-26-31(80(69,70)71)19-21-35(33)55(38)24-13-9-10-17-39(57)49-22-11-7-8-12-23-53-76(60,61)74-78(64,65)75-77(62,63)72-27-36-41(58)42(59)45(73-36)56-29-52-40-43(48)50-28-51-44(40)56/h14-16,18-21,25-26,28-29,36,41-42,45,58-59H,6-13,17,22-24,27H2,1-5H3,(H8-,48,49,50,51,53,57,60,61,62,63,64,65,66,67,68,69,70,71)/t36-,41-,42-,45-/m1/s1
InChIKeyXQZRKKHVXCLJIP-OPYUBQIDSA-N
XLogP4.69
TPSA417.85 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.14
LogP ≤ 54.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

(2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 154589607
(2E)-2-[(E)-3-[1-[6-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 154589616
(2E)-2-[(2E,4E)-5-[1-[6-[6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-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-sulfonic acid
CID 72735287
(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
16-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate
CID 158656412
(2E)-2-[(E)-3-[1-[6-[6-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[6-[4-[4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]butanoylamino]hexoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 72735828
(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
(11E,13E)-16-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate
CID 154589596
2-[3-[1-[6-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 171337520
2-[3-[1-[6-[2-[(3R)-3-[2-[3-[[(2R)-4-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 91803467
2-[3-[1-[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 171363548
[[5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[6-[2-[[3-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-[6-[2-(2-carboxyethyldisulfanyl)ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 159037679

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?
The IUPAC name of (2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (CID 171429140) is (2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate.
What is the SMILES notation for (2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?
The canonical SMILES for (2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate is CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.
What is the InChIKey of (2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?
The InChIKey is XQZRKKHVXCLJIP-OPYUBQIDSA-N. The full InChI is InChI=1S/C47H66N9O19P3S2/c1-6-54-34-20-18-30(79(66,67)68)25-32(34)46(2,3)37(54)15-14-16-38-47(4,5)33-26-31(80(69,70)71)19-21-35(33)55(38)24-13-9-10-17-39(57)49-22-11-7-8-12-23-53-76(60,61)74-78(64,65)75-77(62,63)72-27-36-41(58)42(59)45(73-36)56-29-52-40-43(48)50-28-51-44(40)56/h14-16,18-21,25-26,28-29,36,41-42,45,58-59H,6-13,17,22-24,27H2,1-5H3,(H8-,48,49,50,51,53,57,60,61,62,63,64,65,66,67,68,69,70,71)/t36-,41-,42-,45-/m1/s1.
What are the key properties of (2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?
(2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate has a molecular weight of 1218.14 g/mol, XLogP of 4.69, 27 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 171429140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).