[[[(2R,3S,5R)-5-[5-[(E)-2-[3-(20-ethyl-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)propanoylamino]ethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid

C34H42N6O16P3+ — CID 100981543

IUPAC[[[(2R,3S,5R)-5-[5-[(E)-2-[3-(20-ethyl-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)propanoylamino]ethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
SMILESCCN1CCCc2cc3c(cc21)Oc1cc2c(cc1=N3)CCC[N+]=2CCC(=O)N/C=C/c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O[P+]([O-])(O)O[P+]([O-])(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C34H41N6O16P3/c1-2-38-10-3-5-20-13-23-28(15-25(20)38)53-29-16-26-21(14-24(29)36-23)6-4-11-39(26)12-8-31(42)35-9-7-22-18-40(34(44)37-33(22)43)32-17-27(41)30(54-32)19-52-58(48,49)56-59(50,51)55-57(45,46)47/h7,9,13-16,18,27,30,32,41H,2-6,8,10-12,17,19H2,1H3,(H5-,35,37,42,43,44,45,46,47,48,49,50,51)/p+1/b9-7+/t27-,30+,32+/m0/s1
InChIKeyFFKZMINNALOWHF-ZMAVMDNWSA-O
MW883.66 g/mol
LogP-1.17
Rot. Bonds14

About [[[(2R,3S,5R)-5-[5-[(E)-2-[3-(20-ethyl-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)propanoylamino]ethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid

[[[(2R,3S,5R)-5-[5-[(E)-2-[3-(20-ethyl-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)propanoylamino]ethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid (PubChem CID 100981543) has the molecular formula C34H42N6O16P3+ and a molecular weight of 883.66 g/mol. Its IUPAC name is [[[(2R,3S,5R)-5-[5-[(E)-2-[3-(20-ethyl-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)propanoylamino]ethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid.

Molecular Properties

Compound Name[[[(2R,3S,5R)-5-[5-[(E)-2-[3-(20-ethyl-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)propanoylamino]ethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
PubChem CID100981543
Molecular FormulaC34H42N6O16P3+
Molecular Weight883.66 g/mol
Exact Mass883.19
IUPAC Name[[[(2R,3S,5R)-5-[5-[(E)-2-[3-(20-ethyl-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)propanoylamino]ethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
SMILESCCN1CCCc2cc3c(cc21)Oc1cc2c(cc1=N3)CCC[N+]=2CCC(=O)N/C=C/c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O[P+]([O-])(O)O[P+]([O-])(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C34H41N6O16P3/c1-2-38-10-3-5-20-13-23-28(15-25(20)38)53-29-16-26-21(14-24(29)36-23)6-4-11-39(26)12-8-31(42)35-9-7-22-18-40(34(44)37-33(22)43)32-17-27(41)30(54-32)19-52-58(48,49)56-59(50,51)55-57(45,46)47/h7,9,13-16,18,27,30,32,41H,2-6,8,10-12,17,19H2,1H3,(H5-,35,37,42,43,44,45,46,47,48,49,50,51)/p+1/b9-7+/t27-,30+,32+/m0/s1
InChIKeyFFKZMINNALOWHF-ZMAVMDNWSA-O
XLogP-1.17
TPSA313.06 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.66
LogP ≤ 5-1.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

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 [[[(2R,3S,5R)-5-[5-[(E)-2-[3-(20-ethyl-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)propanoylamino]ethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[[(2R,3S,5R)-5-[5-[(E)-2-[3-(20-ethyl-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)propanoylamino]ethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The IUPAC name of [[[(2R,3S,5R)-5-[5-[(E)-2-[3-(20-ethyl-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)propanoylamino]ethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid (CID 100981543) is [[[(2R,3S,5R)-5-[5-[(E)-2-[3-(20-ethyl-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)propanoylamino]ethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid.
What is the SMILES notation for [[[(2R,3S,5R)-5-[5-[(E)-2-[3-(20-ethyl-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)propanoylamino]ethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The canonical SMILES for [[[(2R,3S,5R)-5-[5-[(E)-2-[3-(20-ethyl-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)propanoylamino]ethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid is CCN1CCCc2cc3c(cc21)Oc1cc2c(cc1=N3)CCC[N+]=2CCC(=O)N/C=C/c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O[P+]([O-])(O)O[P+]([O-])(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [[[(2R,3S,5R)-5-[5-[(E)-2-[3-(20-ethyl-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)propanoylamino]ethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The InChIKey is FFKZMINNALOWHF-ZMAVMDNWSA-O. The full InChI is InChI=1S/C34H41N6O16P3/c1-2-38-10-3-5-20-13-23-28(15-25(20)38)53-29-16-26-21(14-24(29)36-23)6-4-11-39(26)12-8-31(42)35-9-7-22-18-40(34(44)37-33(22)43)32-17-27(41)30(54-32)19-52-58(48,49)56-59(50,51)55-57(45,46)47/h7,9,13-16,18,27,30,32,41H,2-6,8,10-12,17,19H2,1H3,(H5-,35,37,42,43,44,45,46,47,48,49,50,51)/p+1/b9-7+/t27-,30+,32+/m0/s1.
What are the key properties of [[[(2R,3S,5R)-5-[5-[(E)-2-[3-(20-ethyl-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)propanoylamino]ethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
[[[(2R,3S,5R)-5-[5-[(E)-2-[3-(20-ethyl-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)propanoylamino]ethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid has a molecular weight of 883.66 g/mol, XLogP of -1.17, 14 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,3S,5R)-5-[5-[(E)-2-[3-(20-ethyl-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)propanoylamino]ethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid is sourced from PubChem (CID 100981543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).