2-[(1E,3E,5Z)-5-[1-[6-[2-[[5-[3-[2-amino-7-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentoxy]methyldisulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid

C63H79N11O20P3S3+ — CID 170937014

About 2-[(1E,3E,5Z)-5-[1-[6-[2-[[5-[3-[2-amino-7-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentoxy]methyldisulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid

2-[(1E,3E,5Z)-5-[1-[6-[2-[[5-[3-[2-amino-7-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentoxy]methyldisulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid (PubChem CID 170937014) has the molecular formula C63H79N11O20P3S3+ and a molecular weight of 1499.50 g/mol. Its IUPAC name is 2-[(1E,3E,5Z)-5-[1-[6-[2-[[5-[3-[2-amino-7-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentoxy]methyldisulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(1E,3E,5Z)-5-[1-[6-[2-[[5-[3-[2-amino-7-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentoxy]methyldisulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid
• PubChem CID: 170937014
• Molecular Formula: C63H79N11O20P3S3+
• Molecular Weight: 1499.50 g/mol
• Exact Mass: 1498.39
• IUPAC Name: 2-[(1E,3E,5Z)-5-[1-[6-[2-[[5-[3-[2-amino-7-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentoxy]methyldisulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid
• SMILES: CC(N=[N+]=[N-])c1ccccc1C(=O)OC1C[C@H](n2cc(C#CCNC(=O)CCCCOCSSCCNC(=O)CCCCCN3/C(=C\C=C\C=C\C4=[N+](C)c5ccc(S(=O)(=O)O)cc5C4(C)C)C(C)(C)c4ccccc43)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C63H78N11O20P3S3/c1-41(70-71-65)44-21-12-13-22-45(44)60(78)92-50-37-56(91-51(50)39-90-96(82,83)94-97(84,85)93-95(79,80)81)74-38-42(57-58(74)68-61(64)69-59(57)77)20-19-31-66-54(75)28-16-18-34-89-40-99-98-35-32-67-55(76)27-11-8-17-33-73-49-24-15-14-23-46(49)62(2,3)53(73)26-10-7-9-25-52-63(4,5)47-36-43(100(86,87)88)29-30-48(47)72(52)6/h7,9-10,12-15,21-26,29-30,36,38,41,50-51,56H,8,11,16-18,27-28,31-35,37,39-40H2,1-6H3,(H9-,64,66,67,68,69,75,76,77,79,80,81,82,83,84,85,86,87,88)/p+1/t41?,50?,51-,56-/m1/s1
• InChIKey: XDYVDVKMCWDQAA-RPQCOKDGSA-O
• XLogP: 9.95
• TPSA: 448.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1499.50
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5Z)-5-[1-[6-[2-[[5-[3-[2-amino-7-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentoxy]methyldisulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[(1E,3E,5Z)-5-[1-[6-[2-[[5-[3-[2-amino-7-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentoxy]methyldisulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid (CID 170937014) is 2-[(1E,3E,5Z)-5-[1-[6-[2-[[5-[3-[2-amino-7-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentoxy]methyldisulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid.

What is the SMILES notation for 2-[(1E,3E,5Z)-5-[1-[6-[2-[[5-[3-[2-amino-7-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentoxy]methyldisulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid?

The canonical SMILES for 2-[(1E,3E,5Z)-5-[1-[6-[2-[[5-[3-[2-amino-7-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentoxy]methyldisulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid is CC(N=[N+]=[N-])c1ccccc1C(=O)OC1C[C@H](n2cc(C#CCNC(=O)CCCCOCSSCCNC(=O)CCCCCN3/C(=C\C=C\C=C\C4=[N+](C)c5ccc(S(=O)(=O)O)cc5C4(C)C)C(C)(C)c4ccccc43)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of 2-[(1E,3E,5Z)-5-[1-[6-[2-[[5-[3-[2-amino-7-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentoxy]methyldisulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid?

The InChIKey is XDYVDVKMCWDQAA-RPQCOKDGSA-O. The full InChI is InChI=1S/C63H78N11O20P3S3/c1-41(70-71-65)44-21-12-13-22-45(44)60(78)92-50-37-56(91-51(50)39-90-96(82,83)94-97(84,85)93-95(79,80)81)74-38-42(57-58(74)68-61(64)69-59(57)77)20-19-31-66-54(75)28-16-18-34-89-40-99-98-35-32-67-55(76)27-11-8-17-33-73-49-24-15-14-23-46(49)62(2,3)53(73)26-10-7-9-25-52-63(4,5)47-36-43(100(86,87)88)29-30-48(47)72(52)6/h7,9-10,12-15,21-26,29-30,36,38,41,50-51,56H,8,11,16-18,27-28,31-35,37,39-40H2,1-6H3,(H9-,64,66,67,68,69,75,76,77,79,80,81,82,83,84,85,86,87,88)/p+1/t41?,50?,51-,56-/m1/s1.

What are the key properties of 2-[(1E,3E,5Z)-5-[1-[6-[2-[[5-[3-[2-amino-7-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentoxy]methyldisulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid?

2-[(1E,3E,5Z)-5-[1-[6-[2-[[5-[3-[2-amino-7-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentoxy]methyldisulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid has a molecular weight of 1499.50 g/mol, XLogP of 9.95, 34 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5Z)-5-[1-[6-[2-[[5-[3-[2-amino-7-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentoxy]methyldisulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 170937014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).