4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]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-propylidenexanthen-9-yl]benzoic acid

C58H65N10O23P3 — CID 58108342

About 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]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-propylidenexanthen-9-yl]benzoic acid

4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]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-propylidenexanthen-9-yl]benzoic acid (PubChem CID 58108342) has the molecular formula C58H65N10O23P3 and a molecular weight of 1363.13 g/mol. Its IUPAC name is 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]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-propylidenexanthen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]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-propylidenexanthen-9-yl]benzoic acid
• PubChem CID: 58108342
• Molecular Formula: C58H65N10O23P3
• Molecular Weight: 1363.13 g/mol
• Exact Mass: 1362.34
• IUPAC Name: 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]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-propylidenexanthen-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(OCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)[nH]c4=O)c3)ccc1C(=O)O)c1cc(C)c(CCC)cc1O2
• InChI: InChI=1S/C58H65N10O23P3/c1-5-10-36-26-47-44(22-34(36)3)54(45-23-35(4)37(11-6-2)27-48(45)88-47)43-25-38(16-17-42(43)57(73)74)46(69)15-9-19-62-55(71)39-12-7-14-41(24-39)85-32-52(65-67-60)84-21-20-83-31-51(70)61-18-8-13-40-29-68(58(75)64-56(40)72)53-28-49(86-33-63-66-59)50(89-53)30-87-93(79,80)91-94(81,82)90-92(76,77)78/h7,10,12,14,16-17,22-27,29,49-50,52-53H,5-6,9,11,15,18-21,28,30-33H2,1-4H3,(H,61,70)(H,62,71)(H,73,74)(H,79,80)(H,81,82)(H,64,72,75)(H2,76,77,78)/b36-10-/t49?,50-,52?,53-/m1/s1
• InChIKey: HPSZNQQLPKCACL-SWNJOWPZSA-N
• XLogP: 6.24
• TPSA: 480.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1363.13
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]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-propylidenexanthen-9-yl]benzoic acid?

The IUPAC name of 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]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-propylidenexanthen-9-yl]benzoic acid (CID 58108342) is 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]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-propylidenexanthen-9-yl]benzoic acid.

What is the SMILES notation for 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]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-propylidenexanthen-9-yl]benzoic acid?

The canonical SMILES for 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]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-propylidenexanthen-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(OCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)[nH]c4=O)c3)ccc1C(=O)O)c1cc(C)c(CCC)cc1O2.

What is the InChIKey of 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]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-propylidenexanthen-9-yl]benzoic acid?

The InChIKey is HPSZNQQLPKCACL-SWNJOWPZSA-N. The full InChI is InChI=1S/C58H65N10O23P3/c1-5-10-36-26-47-44(22-34(36)3)54(45-23-35(4)37(11-6-2)27-48(45)88-47)43-25-38(16-17-42(43)57(73)74)46(69)15-9-19-62-55(71)39-12-7-14-41(24-39)85-32-52(65-67-60)84-21-20-83-31-51(70)61-18-8-13-40-29-68(58(75)64-56(40)72)53-28-49(86-33-63-66-59)50(89-53)30-87-93(79,80)91-94(81,82)90-92(76,77)78/h7,10,12,14,16-17,22-27,29,49-50,52-53H,5-6,9,11,15,18-21,28,30-33H2,1-4H3,(H,61,70)(H,62,71)(H,73,74)(H,79,80)(H,81,82)(H,64,72,75)(H2,76,77,78)/b36-10-/t49?,50-,52?,53-/m1/s1.

What are the key properties of 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]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-propylidenexanthen-9-yl]benzoic acid?

4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]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-propylidenexanthen-9-yl]benzoic acid has a molecular weight of 1363.13 g/mol, XLogP of 6.24, 33 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-[2-azido-2-[2-[2-[3-[1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]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-propylidenexanthen-9-yl]benzoic acid is sourced from PubChem (CID 58108342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).