[[[(2S,5R)-5-[4-[3-[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]propylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid

C39H55N7O14P3+ — CID 100940179

IUPAC[[[(2S,5R)-5-[4-[3-[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]propylamino]-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)NCCCNc1ccn([C@H]3CC[C@@H](COP(=O)(O)O[P+]([O-])(O)O[P+]([O-])(O)O)O3)c(=O)n1)CCC2
InChIInChI=1S/C39H54N7O14P3/c1-5-46-32-22-34-30(20-28(32)25(2)23-39(46,3)4)42-29-19-26-9-6-16-44(31(26)21-33(29)58-34)17-7-10-36(47)41-15-8-14-40-35-13-18-45(38(48)43-35)37-12-11-27(57-37)24-56-62(52,53)60-63(54,55)59-61(49,50)51/h13,18-22,25,27,37H,5-12,14-17,23-24H2,1-4H3,(H5-,40,41,43,47,48,49,50,51,52,53,54,55)/p+1/t25?,27-,37+/m0/s1
InChIKeyDQVHUKKEZYWCHI-KZRBETIWSA-O
MW938.83 g/mol
LogP2.13
Rot. Bonds18

About [[[(2S,5R)-5-[4-[3-[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]propylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid

[[[(2S,5R)-5-[4-[3-[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]propylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid (PubChem CID 100940179) has the molecular formula C39H55N7O14P3+ and a molecular weight of 938.83 g/mol. Its IUPAC name is [[[(2S,5R)-5-[4-[3-[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]propylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid.

Molecular Properties

Compound Name[[[(2S,5R)-5-[4-[3-[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]propylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
PubChem CID100940179
Molecular FormulaC39H55N7O14P3+
Molecular Weight938.83 g/mol
Exact Mass938.30
IUPAC Name[[[(2S,5R)-5-[4-[3-[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]propylamino]-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)NCCCNc1ccn([C@H]3CC[C@@H](COP(=O)(O)O[P+]([O-])(O)O[P+]([O-])(O)O)O3)c(=O)n1)CCC2
InChIInChI=1S/C39H54N7O14P3/c1-5-46-32-22-34-30(20-28(32)25(2)23-39(46,3)4)42-29-19-26-9-6-16-44(31(26)21-33(29)58-34)17-7-10-36(47)41-15-8-14-40-35-13-18-45(38(48)43-35)37-12-11-27(57-37)24-56-62(52,53)60-63(54,55)59-61(49,50)51/h13,18-22,25,27,37H,5-12,14-17,23-24H2,1-4H3,(H5-,40,41,43,47,48,49,50,51,52,53,54,55)/p+1/t25?,27-,37+/m0/s1
InChIKeyDQVHUKKEZYWCHI-KZRBETIWSA-O
XLogP2.13
TPSA284.89 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.83
LogP ≤ 52.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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-[3-[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]propylamino]-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-[3-[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]propylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The IUPAC name of [[[(2S,5R)-5-[4-[3-[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]propylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid (CID 100940179) is [[[(2S,5R)-5-[4-[3-[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]propylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid.
What is the SMILES notation for [[[(2S,5R)-5-[4-[3-[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]propylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The canonical SMILES for [[[(2S,5R)-5-[4-[3-[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]propylamino]-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)NCCCNc1ccn([C@H]3CC[C@@H](COP(=O)(O)O[P+]([O-])(O)O[P+]([O-])(O)O)O3)c(=O)n1)CCC2.
What is the InChIKey of [[[(2S,5R)-5-[4-[3-[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]propylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The InChIKey is DQVHUKKEZYWCHI-KZRBETIWSA-O. The full InChI is InChI=1S/C39H54N7O14P3/c1-5-46-32-22-34-30(20-28(32)25(2)23-39(46,3)4)42-29-19-26-9-6-16-44(31(26)21-33(29)58-34)17-7-10-36(47)41-15-8-14-40-35-13-18-45(38(48)43-35)37-12-11-27(57-37)24-56-62(52,53)60-63(54,55)59-61(49,50)51/h13,18-22,25,27,37H,5-12,14-17,23-24H2,1-4H3,(H5-,40,41,43,47,48,49,50,51,52,53,54,55)/p+1/t25?,27-,37+/m0/s1.
What are the key properties of [[[(2S,5R)-5-[4-[3-[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]propylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
[[[(2S,5R)-5-[4-[3-[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]propylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid has a molecular weight of 938.83 g/mol, XLogP of 2.13, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2S,5R)-5-[4-[3-[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]propylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid is sourced from PubChem (CID 100940179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).