(2E)-1-ethyl-2-[(2E,4E)-5-[1-[3-[5-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxyamino]-5-oxopentyl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

C47H61N5O22P3S3+ — CID 24815609

About (2E)-1-ethyl-2-[(2E,4E)-5-[1-[3-[5-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxyamino]-5-oxopentyl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

(2E)-1-ethyl-2-[(2E,4E)-5-[1-[3-[5-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxyamino]-5-oxopentyl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 24815609) has the molecular formula C47H61N5O22P3S3+ and a molecular weight of 1237.14 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(2E,4E)-5-[1-[3-[5-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxyamino]-5-oxopentyl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-1-ethyl-2-[(2E,4E)-5-[1-[3-[5-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxyamino]-5-oxopentyl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 24815609
• Molecular Formula: C47H61N5O22P3S3+
• Molecular Weight: 1237.14 g/mol
• Exact Mass: 1236.22
• IUPAC Name: (2E)-1-ethyl-2-[(2E,4E)-5-[1-[3-[5-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxyamino]-5-oxopentyl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCSCCCCC(=O)NOCC#Cc3cn([C@H]4C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)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/C47H60N5O22P3S3/c1-6-50-36-20-18-32(79(64,65)66)26-34(36)46(2,3)40(50)15-8-7-9-16-41-47(4,5)35-27-33(80(67,68)69)19-21-37(35)51(41)22-13-25-78-24-11-10-17-42(54)49-70-23-12-14-31-29-52(45(56)48-44(31)55)43-28-38(53)39(72-43)30-71-76(60,61)74-77(62,63)73-75(57,58)59/h7-9,15-16,18-21,26-27,29,38-39,43,53H,6,10-11,13,17,22-25,28,30H2,1-5H3,(H7-,48,49,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69)/p+1/t38-,39+,43+/m0/s1
• InChIKey: QHIPIRDXDVELPE-WARCWCLLSA-O
• XLogP: 4.61
• TPSA: 397.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.14
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	9
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': '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)-1-ethyl-2-[(2E,4E)-5-[1-[3-[5-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxyamino]-5-oxopentyl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2E)-1-ethyl-2-[(2E,4E)-5-[1-[3-[5-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxyamino]-5-oxopentyl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (CID 24815609) is (2E)-1-ethyl-2-[(2E,4E)-5-[1-[3-[5-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxyamino]-5-oxopentyl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-1-ethyl-2-[(2E,4E)-5-[1-[3-[5-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxyamino]-5-oxopentyl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2E)-1-ethyl-2-[(2E,4E)-5-[1-[3-[5-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxyamino]-5-oxopentyl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is CCN1/C(=C/C=C/C=C/C2=[N+](CCCSCCCCC(=O)NOCC#Cc3cn([C@H]4C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)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 (2E)-1-ethyl-2-[(2E,4E)-5-[1-[3-[5-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxyamino]-5-oxopentyl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is QHIPIRDXDVELPE-WARCWCLLSA-O. The full InChI is InChI=1S/C47H60N5O22P3S3/c1-6-50-36-20-18-32(79(64,65)66)26-34(36)46(2,3)40(50)15-8-7-9-16-41-47(4,5)35-27-33(80(67,68)69)19-21-37(35)51(41)22-13-25-78-24-11-10-17-42(54)49-70-23-12-14-31-29-52(45(56)48-44(31)55)43-28-38(53)39(72-43)30-71-76(60,61)74-77(62,63)73-75(57,58)59/h7-9,15-16,18-21,26-27,29,38-39,43,53H,6,10-11,13,17,22-25,28,30H2,1-5H3,(H7-,48,49,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69)/p+1/t38-,39+,43+/m0/s1.

What are the key properties of (2E)-1-ethyl-2-[(2E,4E)-5-[1-[3-[5-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxyamino]-5-oxopentyl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

(2E)-1-ethyl-2-[(2E,4E)-5-[1-[3-[5-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxyamino]-5-oxopentyl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 1237.14 g/mol, XLogP of 4.61, 25 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-ethyl-2-[(2E,4E)-5-[1-[3-[5-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxyamino]-5-oxopentyl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 24815609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).