[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl phosphate

C162H190N40O70P10 — CID 158917672

IUPAC[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl phosphate
SMILESCC[n+]1c2ccccc2nc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)([O-])OP(=O)([O-])OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3O)cccc21.CC[n+]1c2ccccc2nc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)([O-])OP(=O)([O-])OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3OP(=O)(O)O)cccc21.C[n+]1c2ccccc2nc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)([O-])OP(=O)([O-])OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3O)cccc21.C[n+]1c2ccccc2nc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)([O-])OP(=O)([O-])OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3OP(=O)(O)O)cccc21
InChIInChI=1S/C41H49N10O19P3.C41H48N10O16P2.C40H47N10O19P3.C40H46N10O16P2/c1-2-50-25-10-4-3-9-24(25)48-31-26(50)11-5-12-27(31)64-17-7-13-30(52)43-14-15-44-38-32-39(46-21-45-38)51(22-47-32)41-36(69-71(57,58)59)34(54)29(68-41)20-66-73(62,63)70-72(60,61)65-19-28-33(53)35(55)40(67-28)49-16-6-8-23(18-49)37(42)56;1-2-50-25-10-4-3-9-24(25)48-31-26(50)11-5-12-27(31)62-17-7-13-30(52)43-14-15-44-38-32-39(46-21-45-38)51(22-47-32)41-36(56)34(54)29(66-41)20-64-69(60,61)67-68(58,59)63-19-28-33(53)35(55)40(65-28)49-16-6-8-23(18-49)37(42)57;1-48-24-9-3-2-8-23(24)47-30-25(48)10-4-11-26(30)63-16-6-12-29(51)42-13-14-43-37-31-38(45-20-44-37)50(21-46-31)40-35(68-70(56,57)58)33(53)28(67-40)19-65-72(61,62)69-71(59,60)64-18-27-32(52)34(54)39(66-27)49-15-5-7-22(17-49)36(41)55;1-48-24-9-3-2-8-23(24)47-30-25(48)10-4-11-26(30)61-16-6-12-29(51)42-13-14-43-37-31-38(45-20-44-37)50(21-46-31)40-35(55)33(53)28(65-40)19-63-68(59,60)66-67(57,58)62-18-27-32(52)34(54)39(64-27)49-15-5-7-22(17-49)36(41)56/h3-6,8-12,16,18,21-22,28-29,33-36,40-41,53-55H,2,7,13-15,17,19-20H2,1H3,(H6-2,42,43,44,45,46,52,56,57,58,59,60,61,62,63);3-6,8-12,16,18,21-22,28-29,33-36,40-41,53-56H,2,7,13-15,17,19-20H2,1H3,(H4-2,42,43,44,45,46,52,57,58,59,60,61);2-5,7-11,15,17,20-21,27-28,32-35,39-40,52-54H,6,12-14,16,18-19H2,1H3,(H6-2,41,42,43,44,45,51,55,56,57,58,59,60,61,62);2-5,7-11,15,17,20-21,27-28,32-35,39-40,52-55H,6,12-14,16,18-19H2,1H3,(H4-2,41,42,43,44,45,51,56,57,58,59,60)
InChIKeyJHKZNUFEMBDVBE-UHFFFAOYSA-N
MW4127.25 g/mol
LogP-6.60
Rot. Bonds86

About [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl phosphate

[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl phosphate (PubChem CID 158917672) has the molecular formula C162H190N40O70P10 and a molecular weight of 4127.25 g/mol. Its IUPAC name is [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Name[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl phosphate
PubChem CID158917672
Molecular FormulaC162H190N40O70P10
Molecular Weight4127.25 g/mol
Exact Mass4124.99
IUPAC Name[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl phosphate
SMILESCC[n+]1c2ccccc2nc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)([O-])OP(=O)([O-])OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3O)cccc21.CC[n+]1c2ccccc2nc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)([O-])OP(=O)([O-])OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3OP(=O)(O)O)cccc21.C[n+]1c2ccccc2nc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)([O-])OP(=O)([O-])OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3O)cccc21.C[n+]1c2ccccc2nc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)([O-])OP(=O)([O-])OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3OP(=O)(O)O)cccc21
InChIInChI=1S/C41H49N10O19P3.C41H48N10O16P2.C40H47N10O19P3.C40H46N10O16P2/c1-2-50-25-10-4-3-9-24(25)48-31-26(50)11-5-12-27(31)64-17-7-13-30(52)43-14-15-44-38-32-39(46-21-45-38)51(22-47-32)41-36(69-71(57,58)59)34(54)29(68-41)20-66-73(62,63)70-72(60,61)65-19-28-33(53)35(55)40(67-28)49-16-6-8-23(18-49)37(42)56;1-2-50-25-10-4-3-9-24(25)48-31-26(50)11-5-12-27(31)62-17-7-13-30(52)43-14-15-44-38-32-39(46-21-45-38)51(22-47-32)41-36(56)34(54)29(66-41)20-64-69(60,61)67-68(58,59)63-19-28-33(53)35(55)40(65-28)49-16-6-8-23(18-49)37(42)57;1-48-24-9-3-2-8-23(24)47-30-25(48)10-4-11-26(30)63-16-6-12-29(51)42-13-14-43-37-31-38(45-20-44-37)50(21-46-31)40-35(68-70(56,57)58)33(53)28(67-40)19-65-72(61,62)69-71(59,60)64-18-27-32(52)34(54)39(66-27)49-15-5-7-22(17-49)36(41)55;1-48-24-9-3-2-8-23(24)47-30-25(48)10-4-11-26(30)61-16-6-12-29(51)42-13-14-43-37-31-38(45-20-44-37)50(21-46-31)40-35(55)33(53)28(65-40)19-63-68(59,60)66-67(57,58)62-18-27-32(52)34(54)39(64-27)49-15-5-7-22(17-49)36(41)56/h3-6,8-12,16,18,21-22,28-29,33-36,40-41,53-55H,2,7,13-15,17,19-20H2,1H3,(H6-2,42,43,44,45,46,52,56,57,58,59,60,61,62,63);3-6,8-12,16,18,21-22,28-29,33-36,40-41,53-56H,2,7,13-15,17,19-20H2,1H3,(H4-2,42,43,44,45,46,52,57,58,59,60,61);2-5,7-11,15,17,20-21,27-28,32-35,39-40,52-54H,6,12-14,16,18-19H2,1H3,(H6-2,41,42,43,44,45,51,55,56,57,58,59,60,61,62);2-5,7-11,15,17,20-21,27-28,32-35,39-40,52-55H,6,12-14,16,18-19H2,1H3,(H4-2,41,42,43,44,45,51,56,57,58,59,60)
InChIKeyJHKZNUFEMBDVBE-UHFFFAOYSA-N
XLogP-6.60
TPSA1553.18 Ų
H-Bond Donors30
H-Bond Acceptors90
Rotatable Bonds86
Heavy Atoms282
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004127.25
LogP ≤ 5-6.60
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1090

Analyze [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl phosphate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [2-hydroxy-3-[3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propoxy]propyl] hydrogen phosphate
CID 171347922
[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phenazin-1-yl hydrogen phosphate
CID 16131462
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[3-[[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [2-[[[7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 177594985
[[5-(3-Carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(10-ethylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 129086427
[[5-(3-Carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(10-methylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate
CID 129086428
[[5-(3-Carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-5-[6-[2-[4-(10-methylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 129086431
[[5-(3-Carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(10-ethylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 129086433
[[5-(3-Carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 129086439
[[5-(3-Carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 129086441
[[5-(3-Acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate
CID 129086443
[[5-(3-Carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 129086446
[[5-(3-Carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate
CID 129086452

Frequently Asked Questions

What is the IUPAC name of [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl phosphate?
The IUPAC name of [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl phosphate (CID 158917672) is [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl phosphate.
What is the SMILES notation for [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl phosphate?
The canonical SMILES for [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl phosphate is CC[n+]1c2ccccc2nc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)([O-])OP(=O)([O-])OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3O)cccc21.CC[n+]1c2ccccc2nc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)([O-])OP(=O)([O-])OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3OP(=O)(O)O)cccc21.C[n+]1c2ccccc2nc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)([O-])OP(=O)([O-])OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3O)cccc21.C[n+]1c2ccccc2nc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)([O-])OP(=O)([O-])OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3OP(=O)(O)O)cccc21.
What is the InChIKey of [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl phosphate?
The InChIKey is JHKZNUFEMBDVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N10O19P3.C41H48N10O16P2.C40H47N10O19P3.C40H46N10O16P2/c1-2-50-25-10-4-3-9-24(25)48-31-26(50)11-5-12-27(31)64-17-7-13-30(52)43-14-15-44-38-32-39(46-21-45-38)51(22-47-32)41-36(69-71(57,58)59)34(54)29(68-41)20-66-73(62,63)70-72(60,61)65-19-28-33(53)35(55)40(67-28)49-16-6-8-23(18-49)37(42)56;1-2-50-25-10-4-3-9-24(25)48-31-26(50)11-5-12-27(31)62-17-7-13-30(52)43-14-15-44-38-32-39(46-21-45-38)51(22-47-32)41-36(56)34(54)29(66-41)20-64-69(60,61)67-68(58,59)63-19-28-33(53)35(55)40(65-28)49-16-6-8-23(18-49)37(42)57;1-48-24-9-3-2-8-23(24)47-30-25(48)10-4-11-26(30)63-16-6-12-29(51)42-13-14-43-37-31-38(45-20-44-37)50(21-46-31)40-35(68-70(56,57)58)33(53)28(67-40)19-65-72(61,62)69-71(59,60)64-18-27-32(52)34(54)39(66-27)49-15-5-7-22(17-49)36(41)55;1-48-24-9-3-2-8-23(24)47-30-25(48)10-4-11-26(30)61-16-6-12-29(51)42-13-14-43-37-31-38(45-20-44-37)50(21-46-31)40-35(55)33(53)28(65-40)19-63-68(59,60)66-67(57,58)62-18-27-32(52)34(54)39(64-27)49-15-5-7-22(17-49)36(41)56/h3-6,8-12,16,18,21-22,28-29,33-36,40-41,53-55H,2,7,13-15,17,19-20H2,1H3,(H6-2,42,43,44,45,46,52,56,57,58,59,60,61,62,63);3-6,8-12,16,18,21-22,28-29,33-36,40-41,53-56H,2,7,13-15,17,19-20H2,1H3,(H4-2,42,43,44,45,46,52,57,58,59,60,61);2-5,7-11,15,17,20-21,27-28,32-35,39-40,52-54H,6,12-14,16,18-19H2,1H3,(H6-2,41,42,43,44,45,51,55,56,57,58,59,60,61,62);2-5,7-11,15,17,20-21,27-28,32-35,39-40,52-55H,6,12-14,16,18-19H2,1H3,(H4-2,41,42,43,44,45,51,56,57,58,59,60).
What are the key properties of [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl phosphate?
[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl phosphate has a molecular weight of 4127.25 g/mol, XLogP of -6.60, 86 rotatable bonds, 30 hydrogen bond donors, and 90 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphate;[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-4-phosphonooxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 158917672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).