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

C39H54N6O15P3+ — CID 101077620

IUPAC[[[(2S,3S,5R)-3-[2-[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]ethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
SMILESCCN1c2cc3c(cc2C(C)CC1(C)C)N=c1cc2c(cc1O3)=[N+](CCCC(=O)NCC[C@H]1C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]1COP(=O)(O)O[P+]([O-])(O)O[P+]([O-])(O)O)CCC2
InChIInChI=1S/C39H53N6O15P3/c1-6-45-31-19-33-29(17-27(31)23(2)20-39(45,4)5)41-28-15-25-9-7-13-43(30(25)18-32(28)57-33)14-8-10-35(46)40-12-11-26-16-36(44-21-24(3)37(47)42-38(44)48)58-34(26)22-56-62(52,53)60-63(54,55)59-61(49,50)51/h15,17-19,21,23,26,34,36H,6-14,16,20,22H2,1-5H3,(H5-,40,42,46,47,48,49,50,51,52,53,54,55)/p+1/t23?,26-,34+,36+/m0/s1
InChIKeyMSUNPUYCHYCALC-BYAKWNAWSA-O
MW939.81 g/mol
LogP1.54
Rot. Bonds16

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

[[[(2S,3S,5R)-3-[2-[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]ethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid (PubChem CID 101077620) has the molecular formula C39H54N6O15P3+ and a molecular weight of 939.81 g/mol. Its IUPAC name is [[[(2S,3S,5R)-3-[2-[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]ethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid.

Molecular Properties

Compound Name[[[(2S,3S,5R)-3-[2-[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]ethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
PubChem CID101077620
Molecular FormulaC39H54N6O15P3+
Molecular Weight939.81 g/mol
Exact Mass939.29
IUPAC Name[[[(2S,3S,5R)-3-[2-[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]ethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
SMILESCCN1c2cc3c(cc2C(C)CC1(C)C)N=c1cc2c(cc1O3)=[N+](CCCC(=O)NCC[C@H]1C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]1COP(=O)(O)O[P+]([O-])(O)O[P+]([O-])(O)O)CCC2
InChIInChI=1S/C39H53N6O15P3/c1-6-45-31-19-33-29(17-27(31)23(2)20-39(45,4)5)41-28-15-25-9-7-13-43(30(25)18-32(28)57-33)14-8-10-35(46)40-12-11-26-16-36(44-21-24(3)37(47)42-38(44)48)58-34(26)22-56-62(52,53)60-63(54,55)59-61(49,50)51/h15,17-19,21,23,26,34,36H,6-14,16,20,22H2,1-5H3,(H5-,40,42,46,47,48,49,50,51,52,53,54,55)/p+1/t23?,26-,34+,36+/m0/s1
InChIKeyMSUNPUYCHYCALC-BYAKWNAWSA-O
XLogP1.54
TPSA292.83 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.81
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [[[(2S,3S,5R)-3-[2-[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]ethyl]-5-(5-methyl-2,4-dioxopyrimidin-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,3S,5R)-3-[2-[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]ethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The IUPAC name of [[[(2S,3S,5R)-3-[2-[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]ethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid (CID 101077620) is [[[(2S,3S,5R)-3-[2-[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]ethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid.
What is the SMILES notation for [[[(2S,3S,5R)-3-[2-[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]ethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The canonical SMILES for [[[(2S,3S,5R)-3-[2-[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]ethyl]-5-(5-methyl-2,4-dioxopyrimidin-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)NCC[C@H]1C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]1COP(=O)(O)O[P+]([O-])(O)O[P+]([O-])(O)O)CCC2.
What is the InChIKey of [[[(2S,3S,5R)-3-[2-[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]ethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The InChIKey is MSUNPUYCHYCALC-BYAKWNAWSA-O. The full InChI is InChI=1S/C39H53N6O15P3/c1-6-45-31-19-33-29(17-27(31)23(2)20-39(45,4)5)41-28-15-25-9-7-13-43(30(25)18-32(28)57-33)14-8-10-35(46)40-12-11-26-16-36(44-21-24(3)37(47)42-38(44)48)58-34(26)22-56-62(52,53)60-63(54,55)59-61(49,50)51/h15,17-19,21,23,26,34,36H,6-14,16,20,22H2,1-5H3,(H5-,40,42,46,47,48,49,50,51,52,53,54,55)/p+1/t23?,26-,34+,36+/m0/s1.
What are the key properties of [[[(2S,3S,5R)-3-[2-[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]ethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
[[[(2S,3S,5R)-3-[2-[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]ethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid has a molecular weight of 939.81 g/mol, XLogP of 1.54, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2S,3S,5R)-3-[2-[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]ethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid is sourced from PubChem (CID 101077620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).