[(2R,5R)-5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1R)-1-ethoxyethoxy]oxolan-2-yl]methyl hydrogen phosphate

C62H75N11O17P- — CID 167316992

About [(2R,5R)-5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1R)-1-ethoxyethoxy]oxolan-2-yl]methyl hydrogen phosphate

[(2R,5R)-5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1R)-1-ethoxyethoxy]oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 167316992) has the molecular formula C62H75N11O17P- and a molecular weight of 1277.32 g/mol. Its IUPAC name is [(2R,5R)-5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1R)-1-ethoxyethoxy]oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1R)-1-ethoxyethoxy]oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 167316992
• Molecular Formula: C62H75N11O17P-
• Molecular Weight: 1277.32 g/mol
• Exact Mass: 1276.51
• IUPAC Name: [(2R,5R)-5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1R)-1-ethoxyethoxy]oxolan-2-yl]methyl hydrogen phosphate
• SMILES: CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)N(C)CCCC(=O)NCCNC(=O)c3cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc4cn([C@H]5CC(O[C@H](C)OCC)[C@@H](COP(=O)([O-])O)O5)c(=O)[nH]c4=O)c3)c-2cc1C
• InChI: InChI=1S/C62H76N11O17P/c1-8-64-48-31-50-46(28-38(48)4)58(47-29-39(5)49(65-9-2)32-51(47)89-50)44-19-11-12-20-45(44)61(78)72(7)25-15-21-54(74)67-23-24-68-59(76)41-16-13-18-43(30-41)86-37-56(70-71-63)85-27-26-83-36-55(75)66-22-14-17-42-34-73(62(79)69-60(42)77)57-33-52(88-40(6)84-10-3)53(90-57)35-87-91(80,81)82/h11-13,16,18-20,28-32,34,40,52-53,56-57,64H,8-10,15,21-27,33,35-37H2,1-7H3,(H,66,75)(H,67,74)(H,68,76)(H,69,77,79)(H2,80,81,82)/p-1/b65-49+/t40-,52?,53-,56?,57-/m1/s1
• InChIKey: JHXSTLXVKNVOFS-BEEZZQGPSA-M
• XLogP: 5.17
• TPSA: 373.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1277.32
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1R)-1-ethoxyethoxy]oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,5R)-5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1R)-1-ethoxyethoxy]oxolan-2-yl]methyl hydrogen phosphate (CID 167316992) is [(2R,5R)-5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1R)-1-ethoxyethoxy]oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1R)-1-ethoxyethoxy]oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,5R)-5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1R)-1-ethoxyethoxy]oxolan-2-yl]methyl hydrogen phosphate is CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)N(C)CCCC(=O)NCCNC(=O)c3cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc4cn([C@H]5CC(O[C@H](C)OCC)[C@@H](COP(=O)([O-])O)O5)c(=O)[nH]c4=O)c3)c-2cc1C.

What is the InChIKey of [(2R,5R)-5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1R)-1-ethoxyethoxy]oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is JHXSTLXVKNVOFS-BEEZZQGPSA-M. The full InChI is InChI=1S/C62H76N11O17P/c1-8-64-48-31-50-46(28-38(48)4)58(47-29-39(5)49(65-9-2)32-51(47)89-50)44-19-11-12-20-45(44)61(78)72(7)25-15-21-54(74)67-23-24-68-59(76)41-16-13-18-43(30-41)86-37-56(70-71-63)85-27-26-83-36-55(75)66-22-14-17-42-34-73(62(79)69-60(42)77)57-33-52(88-40(6)84-10-3)53(90-57)35-87-91(80,81)82/h11-13,16,18-20,28-32,34,40,52-53,56-57,64H,8-10,15,21-27,33,35-37H2,1-7H3,(H,66,75)(H,67,74)(H,68,76)(H,69,77,79)(H2,80,81,82)/p-1/b65-49+/t40-,52?,53-,56?,57-/m1/s1.

What are the key properties of [(2R,5R)-5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1R)-1-ethoxyethoxy]oxolan-2-yl]methyl hydrogen phosphate?

[(2R,5R)-5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1R)-1-ethoxyethoxy]oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1277.32 g/mol, XLogP of 5.17, 32 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-[5-[3-[[2-[2-[1-azido-2-[3-[2-[4-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]-methylamino]butanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-[(1R)-1-ethoxyethoxy]oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 167316992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).