6-[(2E)-2-[(2E,4E)-5-[1-[6-[3-[1-[(2R,5S)-5-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

C49H61N5O20P3S2+ — CID 58769673

About 6-[(2E)-2-[(2E,4E)-5-[1-[6-[3-[1-[(2R,5S)-5-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

6-[(2E)-2-[(2E,4E)-5-[1-[6-[3-[1-[(2R,5S)-5-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (PubChem CID 58769673) has the molecular formula C49H61N5O20P3S2+ and a molecular weight of 1197.10 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E,4E)-5-[1-[6-[3-[1-[(2R,5S)-5-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(2E)-2-[(2E,4E)-5-[1-[6-[3-[1-[(2R,5S)-5-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
• PubChem CID: 58769673
• Molecular Formula: C49H61N5O20P3S2+
• Molecular Weight: 1197.10 g/mol
• Exact Mass: 1196.26
• IUPAC Name: 6-[(2E)-2-[(2E,4E)-5-[1-[6-[3-[1-[(2R,5S)-5-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCCC(=O)NCC#Cc2cn([C@H]3CC[C@@H](COP4OP(=O)(O)OP(=O)(O)O4)O3)c(=O)[nH]c2=O)c2ccc(SOOO)cc21
• InChI: InChI=1S/C49H60N5O20P3S2/c1-48(2)37-29-35(78-71-70-60)21-23-39(37)52(41(48)16-8-5-9-17-42-49(3,4)38-30-36(79(65,66)67)22-24-40(38)53(42)28-13-7-11-19-45(56)57)27-12-6-10-18-43(55)50-26-14-15-33-31-54(47(59)51-46(33)58)44-25-20-34(69-44)32-68-75-72-76(61,62)74-77(63,64)73-75/h5,8-9,16-17,21-24,29-31,34,44H,6-7,10-13,18-20,25-28,32H2,1-4H3,(H6-,50,51,55,56,57,58,59,60,61,62,63,64,65,66,67)/p+1/t34-,44+/m0/s1
• InChIKey: MHXSJAJYNRDAIW-LKDQARBLSA-O
• XLogP: 7.94
• TPSA: 341.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1197.10
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E,4E)-5-[1-[6-[3-[1-[(2R,5S)-5-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The IUPAC name of 6-[(2E)-2-[(2E,4E)-5-[1-[6-[3-[1-[(2R,5S)-5-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (CID 58769673) is 6-[(2E)-2-[(2E,4E)-5-[1-[6-[3-[1-[(2R,5S)-5-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[(2E)-2-[(2E,4E)-5-[1-[6-[3-[1-[(2R,5S)-5-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The canonical SMILES for 6-[(2E)-2-[(2E,4E)-5-[1-[6-[3-[1-[(2R,5S)-5-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCCC(=O)NCC#Cc2cn([C@H]3CC[C@@H](COP4OP(=O)(O)OP(=O)(O)O4)O3)c(=O)[nH]c2=O)c2ccc(SOOO)cc21.

What is the InChIKey of 6-[(2E)-2-[(2E,4E)-5-[1-[6-[3-[1-[(2R,5S)-5-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The InChIKey is MHXSJAJYNRDAIW-LKDQARBLSA-O. The full InChI is InChI=1S/C49H60N5O20P3S2/c1-48(2)37-29-35(78-71-70-60)21-23-39(37)52(41(48)16-8-5-9-17-42-49(3,4)38-30-36(79(65,66)67)22-24-40(38)53(42)28-13-7-11-19-45(56)57)27-12-6-10-18-43(55)50-26-14-15-33-31-54(47(59)51-46(33)58)44-25-20-34(69-44)32-68-75-72-76(61,62)74-77(63,64)73-75/h5,8-9,16-17,21-24,29-31,34,44H,6-7,10-13,18-20,25-28,32H2,1-4H3,(H6-,50,51,55,56,57,58,59,60,61,62,63,64,65,66,67)/p+1/t34-,44+/m0/s1.

What are the key properties of 6-[(2E)-2-[(2E,4E)-5-[1-[6-[3-[1-[(2R,5S)-5-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

6-[(2E)-2-[(2E,4E)-5-[1-[6-[3-[1-[(2R,5S)-5-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid has a molecular weight of 1197.10 g/mol, XLogP of 7.94, 24 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-2-[(2E,4E)-5-[1-[6-[3-[1-[(2R,5S)-5-[(4,6-dihydroxy-4,6-dioxo-1,3,5,2,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is sourced from PubChem (CID 58769673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).