4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidene-10H-anthracen-9-yl]benzoic acid

C59H68N7O20P3 — CID 159474314

About 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidene-10H-anthracen-9-yl]benzoic acid

4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidene-10H-anthracen-9-yl]benzoic acid (PubChem CID 159474314) has the molecular formula C59H68N7O20P3 and a molecular weight of 1288.14 g/mol. Its IUPAC name is 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidene-10H-anthracen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidene-10H-anthracen-9-yl]benzoic acid
• PubChem CID: 159474314
• Molecular Formula: C59H68N7O20P3
• Molecular Weight: 1288.14 g/mol
• Exact Mass: 1287.37
• IUPAC Name: 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidene-10H-anthracen-9-yl]benzoic acid
• SMILES: CC/C=c1/cc2c(cc1C)=C(c1cc(C(=O)CCCNC(=O)c3cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc4cn([C@H]5CC[C@@H](COP(=O)(O)OP(=O)(O)OP(C)(=O)O)O5)c(=O)[nH]c4=O)c3)ccc1C(=O)O)c1cc(C)c(CCC)cc1C2
• InChI: InChI=1S/C59H68N7O20P3/c1-6-11-38-27-43-29-44-28-39(12-7-2)37(4)26-49(44)55(48(43)25-36(38)3)50-31-40(17-19-47(50)58(71)72)51(67)16-10-22-62-56(69)41-13-8-15-45(30-41)82-35-53(64-65-60)81-24-23-80-34-52(68)61-21-9-14-42-32-66(59(73)63-57(42)70)54-20-18-46(84-54)33-83-88(76,77)86-89(78,79)85-87(5,74)75/h8,11,13,15,17,19,25-28,30-32,46,53-54H,6-7,10,12,16,18,20-24,29,33-35H2,1-5H3,(H,61,68)(H,62,69)(H,71,72)(H,74,75)(H,76,77)(H,78,79)(H,63,70,73)/b38-11-/t46-,53?,54+/m0/s1
• InChIKey: VFZOVIKQIABENL-ORZBYFQPSA-N
• XLogP: 6.50
• TPSA: 392.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1288.14
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidene-10H-anthracen-9-yl]benzoic acid?

The IUPAC name of 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidene-10H-anthracen-9-yl]benzoic acid (CID 159474314) is 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidene-10H-anthracen-9-yl]benzoic acid.

What is the SMILES notation for 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidene-10H-anthracen-9-yl]benzoic acid?

The canonical SMILES for 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidene-10H-anthracen-9-yl]benzoic acid is CC/C=c1/cc2c(cc1C)=C(c1cc(C(=O)CCCNC(=O)c3cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc4cn([C@H]5CC[C@@H](COP(=O)(O)OP(=O)(O)OP(C)(=O)O)O5)c(=O)[nH]c4=O)c3)ccc1C(=O)O)c1cc(C)c(CCC)cc1C2.

What is the InChIKey of 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidene-10H-anthracen-9-yl]benzoic acid?

The InChIKey is VFZOVIKQIABENL-ORZBYFQPSA-N. The full InChI is InChI=1S/C59H68N7O20P3/c1-6-11-38-27-43-29-44-28-39(12-7-2)37(4)26-49(44)55(48(43)25-36(38)3)50-31-40(17-19-47(50)58(71)72)51(67)16-10-22-62-56(69)41-13-8-15-45(30-41)82-35-53(64-65-60)81-24-23-80-34-52(68)61-21-9-14-42-32-66(59(73)63-57(42)70)54-20-18-46(84-54)33-83-88(76,77)86-89(78,79)85-87(5,74)75/h8,11,13,15,17,19,25-28,30-32,46,53-54H,6-7,10,12,16,18,20-24,29,33-35H2,1-5H3,(H,61,68)(H,62,69)(H,71,72)(H,74,75)(H,76,77)(H,78,79)(H,63,70,73)/b38-11-/t46-,53?,54+/m0/s1.

What are the key properties of 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidene-10H-anthracen-9-yl]benzoic acid?

4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidene-10H-anthracen-9-yl]benzoic acid has a molecular weight of 1288.14 g/mol, XLogP of 6.50, 30 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(methyl)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-2-[(6Z)-2,7-dimethyl-3-propyl-6-propylidene-10H-anthracen-9-yl]benzoic acid is sourced from PubChem (CID 159474314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).