[[[(2S,5R)-5-[4-[6-[[4-[[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]methyl]cyclohexanecarbonyl]amino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid

C50H74N8O15P3+ — CID 100940175

IUPAC[[[(2S,5R)-5-[4-[6-[[4-[[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]methyl]cyclohexanecarbonyl]amino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
SMILESCCN1c2cc3c(cc2C(C)CC1(C)C)N=c1cc2c(cc1O3)=[N+](CCCC(=O)NCC1CCC(C(=O)NCCCCCCNc3ccn([C@H]4CC[C@@H](COP(=O)(O)O[P+]([O-])(O)O[P+]([O-])(O)O)O4)c(=O)n3)CC1)CCC2
InChIInChI=1S/C50H73N8O15P3/c1-5-58-42-29-44-40(27-38(42)33(2)30-50(58,3)4)54-39-26-36-12-10-23-56(41(36)28-43(39)71-44)24-11-13-46(59)53-31-34-14-16-35(17-15-34)48(60)52-22-9-7-6-8-21-51-45-20-25-57(49(61)55-45)47-19-18-37(70-47)32-69-75(65,66)73-76(67,68)72-74(62,63)64/h20,25-29,33-35,37,47H,5-19,21-24,30-32H2,1-4H3,(H6-,51,52,53,55,59,60,61,62,63,64,65,66,67,68)/p+1/t33?,34?,35?,37-,47+/m0/s1
InChIKeyAWZUQBSEFTVPFM-BLLZUZBNSA-O
MW1120.10 g/mol
LogP4.22
Rot. Bonds24

About [[[(2S,5R)-5-[4-[6-[[4-[[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]methyl]cyclohexanecarbonyl]amino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid

[[[(2S,5R)-5-[4-[6-[[4-[[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]methyl]cyclohexanecarbonyl]amino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid (PubChem CID 100940175) has the molecular formula C50H74N8O15P3+ and a molecular weight of 1120.10 g/mol. Its IUPAC name is [[[(2S,5R)-5-[4-[6-[[4-[[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]methyl]cyclohexanecarbonyl]amino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid.

Molecular Properties

Compound Name[[[(2S,5R)-5-[4-[6-[[4-[[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]methyl]cyclohexanecarbonyl]amino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
PubChem CID100940175
Molecular FormulaC50H74N8O15P3+
Molecular Weight1120.10 g/mol
Exact Mass1119.45
IUPAC Name[[[(2S,5R)-5-[4-[6-[[4-[[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]methyl]cyclohexanecarbonyl]amino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
SMILESCCN1c2cc3c(cc2C(C)CC1(C)C)N=c1cc2c(cc1O3)=[N+](CCCC(=O)NCC1CCC(C(=O)NCCCCCCNc3ccn([C@H]4CC[C@@H](COP(=O)(O)O[P+]([O-])(O)O[P+]([O-])(O)O)O4)c(=O)n3)CC1)CCC2
InChIInChI=1S/C50H73N8O15P3/c1-5-58-42-29-44-40(27-38(42)33(2)30-50(58,3)4)54-39-26-36-12-10-23-56(41(36)28-43(39)71-44)24-11-13-46(59)53-31-34-14-16-35(17-15-34)48(60)52-22-9-7-6-8-21-51-45-20-25-57(49(61)55-45)47-19-18-37(70-47)32-69-75(65,66)73-76(67,68)72-74(62,63)64/h20,25-29,33-35,37,47H,5-19,21-24,30-32H2,1-4H3,(H6-,51,52,53,55,59,60,61,62,63,64,65,66,67,68)/p+1/t33?,34?,35?,37-,47+/m0/s1
InChIKeyAWZUQBSEFTVPFM-BLLZUZBNSA-O
XLogP4.22
TPSA313.99 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.10
LogP ≤ 54.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [[[(2S,5R)-5-[4-[6-[[4-[[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]methyl]cyclohexanecarbonyl]amino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[[(2S,5R)-5-[4-[6-[[4-[[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]methyl]cyclohexanecarbonyl]amino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The IUPAC name of [[[(2S,5R)-5-[4-[6-[[4-[[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]methyl]cyclohexanecarbonyl]amino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid (CID 100940175) is [[[(2S,5R)-5-[4-[6-[[4-[[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]methyl]cyclohexanecarbonyl]amino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid.
What is the SMILES notation for [[[(2S,5R)-5-[4-[6-[[4-[[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]methyl]cyclohexanecarbonyl]amino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The canonical SMILES for [[[(2S,5R)-5-[4-[6-[[4-[[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]methyl]cyclohexanecarbonyl]amino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid is CCN1c2cc3c(cc2C(C)CC1(C)C)N=c1cc2c(cc1O3)=[N+](CCCC(=O)NCC1CCC(C(=O)NCCCCCCNc3ccn([C@H]4CC[C@@H](COP(=O)(O)O[P+]([O-])(O)O[P+]([O-])(O)O)O4)c(=O)n3)CC1)CCC2.
What is the InChIKey of [[[(2S,5R)-5-[4-[6-[[4-[[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]methyl]cyclohexanecarbonyl]amino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The InChIKey is AWZUQBSEFTVPFM-BLLZUZBNSA-O. The full InChI is InChI=1S/C50H73N8O15P3/c1-5-58-42-29-44-40(27-38(42)33(2)30-50(58,3)4)54-39-26-36-12-10-23-56(41(36)28-43(39)71-44)24-11-13-46(59)53-31-34-14-16-35(17-15-34)48(60)52-22-9-7-6-8-21-51-45-20-25-57(49(61)55-45)47-19-18-37(70-47)32-69-75(65,66)73-76(67,68)72-74(62,63)64/h20,25-29,33-35,37,47H,5-19,21-24,30-32H2,1-4H3,(H6-,51,52,53,55,59,60,61,62,63,64,65,66,67,68)/p+1/t33?,34?,35?,37-,47+/m0/s1.
What are the key properties of [[[(2S,5R)-5-[4-[6-[[4-[[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]methyl]cyclohexanecarbonyl]amino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
[[[(2S,5R)-5-[4-[6-[[4-[[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]methyl]cyclohexanecarbonyl]amino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid has a molecular weight of 1120.10 g/mol, XLogP of 4.22, 24 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2S,5R)-5-[4-[6-[[4-[[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]methyl]cyclohexanecarbonyl]amino]hexylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid is sourced from PubChem (CID 100940175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).