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

C43H56N5O22P3S2 — CID 171337520

About 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

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 (PubChem CID 171337520) has the molecular formula C43H56N5O22P3S2 and a molecular weight of 1151.99 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171337520
• Molecular Formula: C43H56N5O22P3S2
• Molecular Weight: 1151.99 g/mol
• Exact Mass: 1151.21
• IUPAC Name: 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
• SMILES: CCN1C(=CC=CC2=[N+](CCCCCC(=O)NCC=Cc3cn([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]4O)c(=O)[nH]c3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C43H56N5O22P3S2/c1-6-46-31-18-16-27(74(61,62)63)22-29(31)42(2,3)34(46)13-10-14-35-43(4,5)30-23-28(75(64,65)66)17-19-32(30)47(35)21-9-7-8-15-36(49)44-20-11-12-26-24-48(41(53)45-39(26)52)40-38(51)37(50)33(68-40)25-67-72(57,58)70-73(59,60)69-71(54,55)56/h10-14,16-19,22-24,33,37-38,40,50-51H,6-9,15,20-21,25H2,1-5H3,(H7-,44,45,49,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66)/t33-,37-,38-,40-/m1/s1
• InChIKey: WUFRVWHOCCCYRN-XTFYCJEPSA-N
• XLogP: 2.67
• TPSA: 411.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.99
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCN1C(=CC=CC2=[N+](CCCCCC(=O)NCC=Cc3cn([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]4O)c(=O)[nH]c3=O)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-[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?

The InChIKey is WUFRVWHOCCCYRN-XTFYCJEPSA-N. The full InChI is InChI=1S/C43H56N5O22P3S2/c1-6-46-31-18-16-27(74(61,62)63)22-29(31)42(2,3)34(46)13-10-14-35-43(4,5)30-23-28(75(64,65)66)17-19-32(30)47(35)21-9-7-8-15-36(49)44-20-11-12-26-24-48(41(53)45-39(26)52)40-38(51)37(50)33(68-40)25-67-72(57,58)70-73(59,60)69-71(54,55)56/h10-14,16-19,22-24,33,37-38,40,50-51H,6-9,15,20-21,25H2,1-5H3,(H7-,44,45,49,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66)/t33-,37-,38-,40-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 1151.99 g/mol, XLogP of 2.67, 22 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171337520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).