(2Z)-3-[4-[2-[[3-[2-[2-[2-[3-[2-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]ethylamino]-4-oxobutyl]-1-butyl-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid

C73H102N9O22P3S5 — CID 167573459

About (2Z)-3-[4-[2-[[3-[2-[2-[2-[3-[2-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]ethylamino]-4-oxobutyl]-1-butyl-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid

(2Z)-3-[4-[2-[[3-[2-[2-[2-[3-[2-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]ethylamino]-4-oxobutyl]-1-butyl-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid (PubChem CID 167573459) has the molecular formula C73H102N9O22P3S5 and a molecular weight of 1710.92 g/mol. Its IUPAC name is (2Z)-3-[4-[2-[[3-[2-[2-[2-[3-[2-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]ethylamino]-4-oxobutyl]-1-butyl-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-3-[4-[2-[[3-[2-[2-[2-[3-[2-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]ethylamino]-4-oxobutyl]-1-butyl-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid
• PubChem CID: 167573459
• Molecular Formula: C73H102N9O22P3S5
• Molecular Weight: 1710.92 g/mol
• Exact Mass: 1709.50
• IUPAC Name: (2Z)-3-[4-[2-[[3-[2-[2-[2-[3-[2-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]ethylamino]-4-oxobutyl]-1-butyl-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid
• SMILES: CCCCN1/C(=C\C=C\C=C\C2N(CCCC)c3ccc(C)cc3C2(C)C)C(C)(CCCC(=O)NCCNC(=O)c2cccc(OCC(OCCOCC(=O)NCC#Cc3cn([C@H]4CC(O[C@@H](C)SSC)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c4nc(N)[nH]c(=O)c34)SSC(C)(C)C)c2)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C73H102N9O22P3S5/c1-12-14-36-80-56-30-28-48(3)40-54(56)72(8,9)60(80)25-17-16-18-26-61-73(10,55-42-53(112(94,95)96)29-31-57(55)81(61)37-15-13-2)32-20-27-62(83)76-34-35-77-68(85)50-22-19-24-52(41-50)99-47-65(110-111-71(5,6)7)98-39-38-97-46-63(84)75-33-21-23-51-44-82(67-66(51)69(86)79-70(74)78-67)64-43-58(101-49(4)109-108-11)59(102-64)45-100-106(90,91)104-107(92,93)103-105(87,88)89/h16-19,22,24-26,28-31,40-42,44,49,58-60,64-65H,12-15,20,27,32-39,43,45-47H2,1-11H3,(H,75,84)(H,76,83)(H,77,85)(H,90,91)(H,92,93)(H2,87,88,89)(H,94,95,96)(H3,74,78,79,86)/b18-16+,25-17+,61-26-/t49-,58?,59-,60?,64-,65?,73?/m1/s1
• InChIKey: YHXCACSAWRLURS-FQPIOXBQSA-N
• XLogP: 11.88
• TPSA: 430.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 42
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1710.92
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[4-[2-[[3-[2-[2-[2-[3-[2-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]ethylamino]-4-oxobutyl]-1-butyl-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid?

The IUPAC name of (2Z)-3-[4-[2-[[3-[2-[2-[2-[3-[2-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]ethylamino]-4-oxobutyl]-1-butyl-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid (CID 167573459) is (2Z)-3-[4-[2-[[3-[2-[2-[2-[3-[2-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]ethylamino]-4-oxobutyl]-1-butyl-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid.

What is the SMILES notation for (2Z)-3-[4-[2-[[3-[2-[2-[2-[3-[2-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]ethylamino]-4-oxobutyl]-1-butyl-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid?

The canonical SMILES for (2Z)-3-[4-[2-[[3-[2-[2-[2-[3-[2-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]ethylamino]-4-oxobutyl]-1-butyl-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid is CCCCN1/C(=C\C=C\C=C\C2N(CCCC)c3ccc(C)cc3C2(C)C)C(C)(CCCC(=O)NCCNC(=O)c2cccc(OCC(OCCOCC(=O)NCC#Cc3cn([C@H]4CC(O[C@@H](C)SSC)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c4nc(N)[nH]c(=O)c34)SSC(C)(C)C)c2)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2Z)-3-[4-[2-[[3-[2-[2-[2-[3-[2-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]ethylamino]-4-oxobutyl]-1-butyl-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid?

The InChIKey is YHXCACSAWRLURS-FQPIOXBQSA-N. The full InChI is InChI=1S/C73H102N9O22P3S5/c1-12-14-36-80-56-30-28-48(3)40-54(56)72(8,9)60(80)25-17-16-18-26-61-73(10,55-42-53(112(94,95)96)29-31-57(55)81(61)37-15-13-2)32-20-27-62(83)76-34-35-77-68(85)50-22-19-24-52(41-50)99-47-65(110-111-71(5,6)7)98-39-38-97-46-63(84)75-33-21-23-51-44-82(67-66(51)69(86)79-70(74)78-67)64-43-58(101-49(4)109-108-11)59(102-64)45-100-106(90,91)104-107(92,93)103-105(87,88)89/h16-19,22,24-26,28-31,40-42,44,49,58-60,64-65H,12-15,20,27,32-39,43,45-47H2,1-11H3,(H,75,84)(H,76,83)(H,77,85)(H,90,91)(H,92,93)(H2,87,88,89)(H,94,95,96)(H3,74,78,79,86)/b18-16+,25-17+,61-26-/t49-,58?,59-,60?,64-,65?,73?/m1/s1.

What are the key properties of (2Z)-3-[4-[2-[[3-[2-[2-[2-[3-[2-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]ethylamino]-4-oxobutyl]-1-butyl-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid?

(2Z)-3-[4-[2-[[3-[2-[2-[2-[3-[2-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]ethylamino]-4-oxobutyl]-1-butyl-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid has a molecular weight of 1710.92 g/mol, XLogP of 11.88, 42 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-[4-[2-[[3-[2-[2-[2-[3-[2-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]ethylamino]-4-oxobutyl]-1-butyl-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid is sourced from PubChem (CID 167573459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).