2-[3-[1-[6-[2-[[3-[3-[2-amino-7-[(2R,4R,5R)-4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(phosphonomethyl)phosphoryl]methyl]phosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C53H71N11O19P3S4+ — CID 136510724

About 2-[3-[1-[6-[2-[[3-[3-[2-amino-7-[(2R,4R,5R)-4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(phosphonomethyl)phosphoryl]methyl]phosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

2-[3-[1-[6-[2-[[3-[3-[2-amino-7-[(2R,4R,5R)-4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(phosphonomethyl)phosphoryl]methyl]phosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 136510724) has the molecular formula C53H71N11O19P3S4+ and a molecular weight of 1387.40 g/mol. Its IUPAC name is 2-[3-[1-[6-[2-[[3-[3-[2-amino-7-[(2R,4R,5R)-4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(phosphonomethyl)phosphoryl]methyl]phosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[6-[2-[[3-[3-[2-amino-7-[(2R,4R,5R)-4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(phosphonomethyl)phosphoryl]methyl]phosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 136510724
• Molecular Formula: C53H71N11O19P3S4+
• Molecular Weight: 1387.40 g/mol
• Exact Mass: 1386.30
• IUPAC Name: 2-[3-[1-[6-[2-[[3-[3-[2-amino-7-[(2R,4R,5R)-4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(phosphonomethyl)phosphoryl]methyl]phosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1C(=CC=CC2=[N+](CCCCCC(=O)NCCSSCCC(=O)NCC#Cc3cn([C@H]4C[C@@H](OCN=[N+]=[N-])[C@@H](COP(=O)(O)CP(=O)(O)CP(=O)(O)O)O4)c4nc(N)[nH]c(=O)c34)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C53H70N11O19P3S4/c1-6-62-39-18-16-35(89(75,76)77)26-37(39)52(2,3)43(62)13-10-14-44-53(4,5)38-27-36(90(78,79)80)17-19-40(38)63(44)23-9-7-8-15-45(65)57-22-25-88-87-24-20-46(66)56-21-11-12-34-29-64(49-48(34)50(67)60-51(54)59-49)47-28-41(81-31-58-61-55)42(83-47)30-82-86(73,74)33-84(68,69)32-85(70,71)72/h10,13-14,16-19,26-27,29,41-42,47H,6-9,15,20-25,28,30-33H2,1-5H3,(H10-,54,56,57,59,60,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80)/p+1/t41-,42-,47-/m1/s1
• InChIKey: DNGKXBBYSJPBSL-UHLFKIFFSA-O
• XLogP: 6.56
• TPSA: 458.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1387.40
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[6-[2-[[3-[3-[2-amino-7-[(2R,4R,5R)-4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(phosphonomethyl)phosphoryl]methyl]phosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 2-[3-[1-[6-[2-[[3-[3-[2-amino-7-[(2R,4R,5R)-4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(phosphonomethyl)phosphoryl]methyl]phosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 136510724) is 2-[3-[1-[6-[2-[[3-[3-[2-amino-7-[(2R,4R,5R)-4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(phosphonomethyl)phosphoryl]methyl]phosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 2-[3-[1-[6-[2-[[3-[3-[2-amino-7-[(2R,4R,5R)-4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(phosphonomethyl)phosphoryl]methyl]phosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 2-[3-[1-[6-[2-[[3-[3-[2-amino-7-[(2R,4R,5R)-4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(phosphonomethyl)phosphoryl]methyl]phosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCN1C(=CC=CC2=[N+](CCCCCC(=O)NCCSSCCC(=O)NCC#Cc3cn([C@H]4C[C@@H](OCN=[N+]=[N-])[C@@H](COP(=O)(O)CP(=O)(O)CP(=O)(O)O)O4)c4nc(N)[nH]c(=O)c34)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 2-[3-[1-[6-[2-[[3-[3-[2-amino-7-[(2R,4R,5R)-4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(phosphonomethyl)phosphoryl]methyl]phosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is DNGKXBBYSJPBSL-UHLFKIFFSA-O. The full InChI is InChI=1S/C53H70N11O19P3S4/c1-6-62-39-18-16-35(89(75,76)77)26-37(39)52(2,3)43(62)13-10-14-44-53(4,5)38-27-36(90(78,79)80)17-19-40(38)63(44)23-9-7-8-15-45(65)57-22-25-88-87-24-20-46(66)56-21-11-12-34-29-64(49-48(34)50(67)60-51(54)59-49)47-28-41(81-31-58-61-55)42(83-47)30-82-86(73,74)33-84(68,69)32-85(70,71)72/h10,13-14,16-19,26-27,29,41-42,47H,6-9,15,20-25,28,30-33H2,1-5H3,(H10-,54,56,57,59,60,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80)/p+1/t41-,42-,47-/m1/s1.

What are the key properties of 2-[3-[1-[6-[2-[[3-[3-[2-amino-7-[(2R,4R,5R)-4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(phosphonomethyl)phosphoryl]methyl]phosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

2-[3-[1-[6-[2-[[3-[3-[2-amino-7-[(2R,4R,5R)-4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(phosphonomethyl)phosphoryl]methyl]phosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 1387.40 g/mol, XLogP of 6.56, 30 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[6-[2-[[3-[3-[2-amino-7-[(2R,4R,5R)-4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(phosphonomethyl)phosphoryl]methyl]phosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 136510724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).