(2E)-2-[(2E,4E)-5-[1-[6-[[3-[3-[[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamoyloxy]propyldisulfanyl]-1-[2-[2-[2-[2-[3-[4-amino-7-(4-hydroxy-5-phosphonooxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C71H96N15O32P4S4+ — CID 25153140

About (2E)-2-[(2E,4E)-5-[1-[6-[[3-[3-[[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamoyloxy]propyldisulfanyl]-1-[2-[2-[2-[2-[3-[4-amino-7-(4-hydroxy-5-phosphonooxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

(2E)-2-[(2E,4E)-5-[1-[6-[[3-[3-[[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamoyloxy]propyldisulfanyl]-1-[2-[2-[2-[2-[3-[4-amino-7-(4-hydroxy-5-phosphonooxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 25153140) has the molecular formula C71H96N15O32P4S4+ and a molecular weight of 1923.79 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1-[6-[[3-[3-[[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamoyloxy]propyldisulfanyl]-1-[2-[2-[2-[2-[3-[4-amino-7-(4-hydroxy-5-phosphonooxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[1-[6-[[3-[3-[[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamoyloxy]propyldisulfanyl]-1-[2-[2-[2-[2-[3-[4-amino-7-(4-hydroxy-5-phosphonooxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 25153140
• Molecular Formula: C71H96N15O32P4S4+
• Molecular Weight: 1923.79 g/mol
• Exact Mass: 1922.42
• IUPAC Name: (2E)-2-[(2E,4E)-5-[1-[6-[[3-[3-[[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamoyloxy]propyldisulfanyl]-1-[2-[2-[2-[2-[3-[4-amino-7-(4-hydroxy-5-phosphonooxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NC(CSSCCCOC(=O)Nc3nc(N)nc4c3ncn4[C@@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)C(=O)NCCOCCOCCOCC(=O)NCC#Cc3cn(C4CC(O)C(OP(=O)(O)O)O4)c4ncnc(N)c34)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C71H95N15O32P4S4/c1-6-83-49-21-19-44(125(103,104)105)33-46(49)70(2,3)54(83)16-9-7-10-17-55-71(4,5)47-34-45(126(106,107)108)20-22-50(47)84(55)25-12-8-11-18-56(89)79-48(40-124-123-32-14-26-112-69(92)81-63-61-65(82-68(73)80-63)86(42-78-61)59-35-51(87)53(114-59)38-113-121(99,100)118-122(101,102)117-120(96,97)98)66(91)75-24-27-109-28-29-110-30-31-111-39-57(90)74-23-13-15-43-37-85(64-60(43)62(72)76-41-77-64)58-36-52(88)67(115-58)116-119(93,94)95/h7,9-10,16-17,19-22,33-34,37,41-42,48,51-53,58-59,67,87-88H,6,8,11-12,14,18,23-32,35-36,38-40H2,1-5H3,(H15-,72,73,74,75,76,77,79,80,81,82,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108)/p+1/t48?,51-,52?,53+,58?,59-,67?/m0/s1
• InChIKey: NVBFBKDLMWOYRR-JEOJXODHSA-O
• XLogP: 4.53
• TPSA: 680.16 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 36
• Rotatable Bonds: 45
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1923.79
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-[1-[6-[[3-[3-[[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamoyloxy]propyldisulfanyl]-1-[2-[2-[2-[2-[3-[4-amino-7-(4-hydroxy-5-phosphonooxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E,4E)-5-[1-[6-[[3-[3-[[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamoyloxy]propyldisulfanyl]-1-[2-[2-[2-[2-[3-[4-amino-7-(4-hydroxy-5-phosphonooxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 25153140) is (2E)-2-[(2E,4E)-5-[1-[6-[[3-[3-[[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamoyloxy]propyldisulfanyl]-1-[2-[2-[2-[2-[3-[4-amino-7-(4-hydroxy-5-phosphonooxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[1-[6-[[3-[3-[[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamoyloxy]propyldisulfanyl]-1-[2-[2-[2-[2-[3-[4-amino-7-(4-hydroxy-5-phosphonooxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[1-[6-[[3-[3-[[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamoyloxy]propyldisulfanyl]-1-[2-[2-[2-[2-[3-[4-amino-7-(4-hydroxy-5-phosphonooxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NC(CSSCCCOC(=O)Nc3nc(N)nc4c3ncn4[C@@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)C(=O)NCCOCCOCCOCC(=O)NCC#Cc3cn(C4CC(O)C(OP(=O)(O)O)O4)c4ncnc(N)c34)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-[[3-[3-[[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamoyloxy]propyldisulfanyl]-1-[2-[2-[2-[2-[3-[4-amino-7-(4-hydroxy-5-phosphonooxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is NVBFBKDLMWOYRR-JEOJXODHSA-O. The full InChI is InChI=1S/C71H95N15O32P4S4/c1-6-83-49-21-19-44(125(103,104)105)33-46(49)70(2,3)54(83)16-9-7-10-17-55-71(4,5)47-34-45(126(106,107)108)20-22-50(47)84(55)25-12-8-11-18-56(89)79-48(40-124-123-32-14-26-112-69(92)81-63-61-65(82-68(73)80-63)86(42-78-61)59-35-51(87)53(114-59)38-113-121(99,100)118-122(101,102)117-120(96,97)98)66(91)75-24-27-109-28-29-110-30-31-111-39-57(90)74-23-13-15-43-37-85(64-60(43)62(72)76-41-77-64)58-36-52(88)67(115-58)116-119(93,94)95/h7,9-10,16-17,19-22,33-34,37,41-42,48,51-53,58-59,67,87-88H,6,8,11-12,14,18,23-32,35-36,38-40H2,1-5H3,(H15-,72,73,74,75,76,77,79,80,81,82,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108)/p+1/t48?,51-,52?,53+,58?,59-,67?/m0/s1.

What are the key properties of (2E)-2-[(2E,4E)-5-[1-[6-[[3-[3-[[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamoyloxy]propyldisulfanyl]-1-[2-[2-[2-[2-[3-[4-amino-7-(4-hydroxy-5-phosphonooxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

(2E)-2-[(2E,4E)-5-[1-[6-[[3-[3-[[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamoyloxy]propyldisulfanyl]-1-[2-[2-[2-[2-[3-[4-amino-7-(4-hydroxy-5-phosphonooxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 1923.79 g/mol, XLogP of 4.53, 45 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[1-[6-[[3-[3-[[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamoyloxy]propyldisulfanyl]-1-[2-[2-[2-[2-[3-[4-amino-7-(4-hydroxy-5-phosphonooxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 25153140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).