4-[1-[2-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]ethenyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid

C53H68N11O23P3S2 — CID 130263637

About 4-[1-[2-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]ethenyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid

4-[1-[2-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]ethenyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid (PubChem CID 130263637) has the molecular formula C53H68N11O23P3S2 and a molecular weight of 1384.24 g/mol. Its IUPAC name is 4-[1-[2-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]ethenyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]ethenyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid
• PubChem CID: 130263637
• Molecular Formula: C53H68N11O23P3S2
• Molecular Weight: 1384.24 g/mol
• Exact Mass: 1383.31
• IUPAC Name: 4-[1-[2-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]ethenyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid
• SMILES: [H]/N=c1\ccc2c(-c3cc(C(=C)NCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCOC(=O)NCC#Cc4cn([C@H]5CC(OCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)nc4N)ccc3C(=O)O)c3ccc(N)cc3oc-2c1
• InChI: InChI=1S/C53H68N11O23P3S2/c1-33(34-8-11-38(49(65)66)41(25-34)47-39-12-9-36(54)26-42(39)84-43-27-37(55)10-13-40(43)47)58-16-21-77-23-24-78-22-17-60-52(69)81-20-14-53(2,3)92-91-32-79-18-4-5-19-80-51(68)59-15-6-7-35-29-64(50(67)62-48(35)56)46-28-44(82-31-61-63-57)45(85-46)30-83-89(73,74)87-90(75,76)86-88(70,71)72/h8-13,25-27,29,44-46,54,58H,1,4-5,14-24,28,30-32,55H2,2-3H3,(H,59,68)(H,60,69)(H,65,66)(H,73,74)(H,75,76)(H2,56,62,67)(H2,70,71,72)/b54-36+/t44?,45-,46-/m1/s1
• InChIKey: JGGIMOQLVRRDQF-VLNUAXSYSA-N
• XLogP: 6.79
• TPSA: 504.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 37
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1384.24
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]ethenyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid?

The IUPAC name of 4-[1-[2-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]ethenyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid (CID 130263637) is 4-[1-[2-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]ethenyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 4-[1-[2-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]ethenyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid?

The canonical SMILES for 4-[1-[2-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]ethenyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid is [H]/N=c1\ccc2c(-c3cc(C(=C)NCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCOC(=O)NCC#Cc4cn([C@H]5CC(OCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)nc4N)ccc3C(=O)O)c3ccc(N)cc3oc-2c1.

What is the InChIKey of 4-[1-[2-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]ethenyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid?

The InChIKey is JGGIMOQLVRRDQF-VLNUAXSYSA-N. The full InChI is InChI=1S/C53H68N11O23P3S2/c1-33(34-8-11-38(49(65)66)41(25-34)47-39-12-9-36(54)26-42(39)84-43-27-37(55)10-13-40(43)47)58-16-21-77-23-24-78-22-17-60-52(69)81-20-14-53(2,3)92-91-32-79-18-4-5-19-80-51(68)59-15-6-7-35-29-64(50(67)62-48(35)56)46-28-44(82-31-61-63-57)45(85-46)30-83-89(73,74)87-90(75,76)86-88(70,71)72/h8-13,25-27,29,44-46,54,58H,1,4-5,14-24,28,30-32,55H2,2-3H3,(H,59,68)(H,60,69)(H,65,66)(H,73,74)(H,75,76)(H2,56,62,67)(H2,70,71,72)/b54-36+/t44?,45-,46-/m1/s1.

What are the key properties of 4-[1-[2-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]ethenyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid?

4-[1-[2-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]ethenyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid has a molecular weight of 1384.24 g/mol, XLogP of 6.79, 37 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]ethenyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 130263637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).