[[5-[4-amino-5-[3-[[2-[1-azido-2-[3-[9-[2-[3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]phenyl]-9-oxononanoyl]phenoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C58H62ClN12O21P3 — CID 160812141

About [[5-[4-amino-5-[3-[[2-[1-azido-2-[3-[9-[2-[3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]phenyl]-9-oxononanoyl]phenoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-[4-amino-5-[3-[[2-[1-azido-2-[3-[9-[2-[3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]phenyl]-9-oxononanoyl]phenoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 160812141) has the molecular formula C58H62ClN12O21P3 and a molecular weight of 1391.57 g/mol. Its IUPAC name is [[5-[4-amino-5-[3-[[2-[1-azido-2-[3-[9-[2-[3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]phenyl]-9-oxononanoyl]phenoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-[4-amino-5-[3-[[2-[1-azido-2-[3-[9-[2-[3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]phenyl]-9-oxononanoyl]phenoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 160812141
• Molecular Formula: C58H62ClN12O21P3
• Molecular Weight: 1391.57 g/mol
• Exact Mass: 1390.31
• IUPAC Name: [[5-[4-amino-5-[3-[[2-[1-azido-2-[3-[9-[2-[3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]phenyl]-9-oxononanoyl]phenoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CCN(CC)c1ccc2c(-c3ccccc3C(=O)CCCCCCCC(=O)c3cccc(OCC(N=[N+]=[N-])OCC(=O)NCC#Cc4cn(C5CC(OCN=[N+]=[N-])C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)nc4N)c3)c(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1
• InChI: InChI=1S/C58H62ClN12O21P3/c1-3-70(4-2)38-22-23-42-47(28-38)90-57(75)54(56-65-43-27-37(59)21-24-46(43)89-56)53(42)41-18-11-10-17-40(41)45(73)20-9-7-5-6-8-19-44(72)35-14-12-16-39(26-35)84-33-51(67-69-62)85-32-50(74)63-25-13-15-36-30-71(58(76)66-55(36)60)52-29-48(86-34-64-68-61)49(88-52)31-87-94(80,81)92-95(82,83)91-93(77,78)79/h10-12,14,16-18,21-24,26-28,30,48-49,51-52H,3-9,19-20,25,29,31-34H2,1-2H3,(H,63,74)(H,80,81)(H,82,83)(H2,60,66,76)(H2,77,78,79)
• InChIKey: JJOIBWHJXCKZPE-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 477.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1391.57
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-[4-amino-5-[3-[[2-[1-azido-2-[3-[9-[2-[3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]phenyl]-9-oxononanoyl]phenoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-[4-amino-5-[3-[[2-[1-azido-2-[3-[9-[2-[3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]phenyl]-9-oxononanoyl]phenoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 160812141) is [[5-[4-amino-5-[3-[[2-[1-azido-2-[3-[9-[2-[3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]phenyl]-9-oxononanoyl]phenoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-[4-amino-5-[3-[[2-[1-azido-2-[3-[9-[2-[3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]phenyl]-9-oxononanoyl]phenoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-[4-amino-5-[3-[[2-[1-azido-2-[3-[9-[2-[3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]phenyl]-9-oxononanoyl]phenoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CCN(CC)c1ccc2c(-c3ccccc3C(=O)CCCCCCCC(=O)c3cccc(OCC(N=[N+]=[N-])OCC(=O)NCC#Cc4cn(C5CC(OCN=[N+]=[N-])C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)nc4N)c3)c(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1.

What is the InChIKey of [[5-[4-amino-5-[3-[[2-[1-azido-2-[3-[9-[2-[3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]phenyl]-9-oxononanoyl]phenoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is JJOIBWHJXCKZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H62ClN12O21P3/c1-3-70(4-2)38-22-23-42-47(28-38)90-57(75)54(56-65-43-27-37(59)21-24-46(43)89-56)53(42)41-18-11-10-17-40(41)45(73)20-9-7-5-6-8-19-44(72)35-14-12-16-39(26-35)84-33-51(67-69-62)85-32-50(74)63-25-13-15-36-30-71(58(76)66-55(36)60)52-29-48(86-34-64-68-61)49(88-52)31-87-94(80,81)92-95(82,83)91-93(77,78)79/h10-12,14,16-18,21-24,26-28,30,48-49,51-52H,3-9,19-20,25,29,31-34H2,1-2H3,(H,63,74)(H,80,81)(H,82,83)(H2,60,66,76)(H2,77,78,79).

What are the key properties of [[5-[4-amino-5-[3-[[2-[1-azido-2-[3-[9-[2-[3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]phenyl]-9-oxononanoyl]phenoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-[4-amino-5-[3-[[2-[1-azido-2-[3-[9-[2-[3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]phenyl]-9-oxononanoyl]phenoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1391.57 g/mol, XLogP of 10.19, 34 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[4-amino-5-[3-[[2-[1-azido-2-[3-[9-[2-[3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]phenyl]-9-oxononanoyl]phenoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 160812141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).