[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methanidylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;bis([[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate);[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] methyl phosphate

C120H174N45O86P15S+4 — CID 162187401

IUPAC[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methanidylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;bis([[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate);[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] methyl phosphate
SMILESCOC1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(OC)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(=S)(OC)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(C)(=O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(C)(=O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.[CH2-]P(=O)(OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)C(O)[C@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@@H](O)C1OC
InChIInChI=1S/C24H34N9O18P3.C24H34N9O17P3S.3C24H34N9O17P3/c1-9-27-18-12(20(37)28-9)26-7-32(18)23-16(36)17(44-3)11(49-23)6-46-52(39,40)50-53(41,42)51-54(43,45-4)47-5-10-14(34)15(35)22(48-10)33-8-31(2)13-19(33)29-24(25)30-21(13)38;1-9-27-18-12(20(37)28-9)26-7-32(18)23-16(36)17(43-3)11(48-23)6-45-51(39,40)49-52(41,42)50-53(54,44-4)46-5-10-14(34)15(35)22(47-10)33-8-31(2)13-19(33)29-24(25)30-21(13)38;3*1-9-27-18-12(20(37)28-9)26-7-32(18)23-16(36)17(44-3)11(48-23)6-46-52(40,41)50-53(42,43)49-51(4,39)45-5-10-14(34)15(35)22(47-10)33-8-31(2)13-19(33)29-24(25)30-21(13)38/h2*7-8,10-11,14-17,22-23,34-36H,5-6H2,1-4H3,(H5-,25,27,28,29,30,37,38,39,40,41,42);2*7-8,10-11,14-17,22-23,34-36H,5-6H2,1-4H3,(H5-,25,27,28,29,30,37,38,40,41,42,43);7-8,10-11,14-17,22-23,34-36H,4-6H2,1-3H3,(H,40,41)(H,42,43)(H,27,28,37)(H3,25,29,30,38)/p+4/t10-,11-,14+,15?,16+,17?,22-,23-,54?;10-,11-,14+,15?,16+,17?,22-,23-,53?;3*10-,11-,14+,15?,16+,17?,22-,23-,51?/m11111/s1
InChIKeyZPVMUDMGZCVWJO-YFBBKKOZSA-R
MW4119.62 g/mol
LogP-12.08
Rot. Bonds67

About [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methanidylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;bis([[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate);[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] methyl phosphate

[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methanidylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;bis([[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate);[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] methyl phosphate (PubChem CID 162187401) has the molecular formula C120H174N45O86P15S+4 and a molecular weight of 4119.62 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methanidylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;bis([[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate);[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] methyl phosphate.

Molecular Properties

Compound Name[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methanidylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;bis([[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate);[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] methyl phosphate
PubChem CID162187401
Molecular FormulaC120H174N45O86P15S+4
Molecular Weight4119.62 g/mol
Exact Mass4117.64
IUPAC Name[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methanidylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;bis([[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate);[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] methyl phosphate
SMILESCOC1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(OC)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(=S)(OC)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(C)(=O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(C)(=O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.[CH2-]P(=O)(OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)C(O)[C@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@@H](O)C1OC
InChIInChI=1S/C24H34N9O18P3.C24H34N9O17P3S.3C24H34N9O17P3/c1-9-27-18-12(20(37)28-9)26-7-32(18)23-16(36)17(44-3)11(49-23)6-46-52(39,40)50-53(41,42)51-54(43,45-4)47-5-10-14(34)15(35)22(48-10)33-8-31(2)13-19(33)29-24(25)30-21(13)38;1-9-27-18-12(20(37)28-9)26-7-32(18)23-16(36)17(43-3)11(48-23)6-45-51(39,40)49-52(41,42)50-53(54,44-4)46-5-10-14(34)15(35)22(47-10)33-8-31(2)13-19(33)29-24(25)30-21(13)38;3*1-9-27-18-12(20(37)28-9)26-7-32(18)23-16(36)17(44-3)11(48-23)6-46-52(40,41)50-53(42,43)49-51(4,39)45-5-10-14(34)15(35)22(47-10)33-8-31(2)13-19(33)29-24(25)30-21(13)38/h2*7-8,10-11,14-17,22-23,34-36H,5-6H2,1-4H3,(H5-,25,27,28,29,30,37,38,39,40,41,42);2*7-8,10-11,14-17,22-23,34-36H,5-6H2,1-4H3,(H5-,25,27,28,29,30,37,38,40,41,42,43);7-8,10-11,14-17,22-23,34-36H,4-6H2,1-3H3,(H,40,41)(H,42,43)(H,27,28,37)(H3,25,29,30,38)/p+4/t10-,11-,14+,15?,16+,17?,22-,23-,54?;10-,11-,14+,15?,16+,17?,22-,23-,53?;3*10-,11-,14+,15?,16+,17?,22-,23-,51?/m11111/s1
InChIKeyZPVMUDMGZCVWJO-YFBBKKOZSA-R
XLogP-12.08
TPSA1806.99 Ų
H-Bond Donors40
H-Bond Acceptors107
Rotatable Bonds67
Heavy Atoms267
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004119.62
LogP ≤ 5-12.08
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 10107

Analyze [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methanidylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;bis([[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate);[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] methyl phosphate with MolForge

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Related Compounds

[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 137150186
CID 160639224
CID 160639224
CID 159633382
CID 159633382
[[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 136626768
[[(2R,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135849825
[[(1R,2S,4R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3R,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 136994601
[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 153423535
[[(4R,6R,6aS)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 137150195
[[(5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 175617476
[(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 135600367
[(2R,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 137169083
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 164886590

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methanidylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;bis([[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate);[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] methyl phosphate?
The IUPAC name of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methanidylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;bis([[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate);[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] methyl phosphate (CID 162187401) is [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methanidylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;bis([[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate);[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] methyl phosphate.
What is the SMILES notation for [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methanidylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;bis([[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate);[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] methyl phosphate?
The canonical SMILES for [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methanidylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;bis([[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate);[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] methyl phosphate is COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(OC)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(=S)(OC)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(C)(=O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(C)(=O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)C(O)[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.[CH2-]P(=O)(OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)C(O)[C@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@@H](O)C1OC.
What is the InChIKey of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methanidylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;bis([[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate);[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] methyl phosphate?
The InChIKey is ZPVMUDMGZCVWJO-YFBBKKOZSA-R. The full InChI is InChI=1S/C24H34N9O18P3.C24H34N9O17P3S.3C24H34N9O17P3/c1-9-27-18-12(20(37)28-9)26-7-32(18)23-16(36)17(44-3)11(49-23)6-46-52(39,40)50-53(41,42)51-54(43,45-4)47-5-10-14(34)15(35)22(48-10)33-8-31(2)13-19(33)29-24(25)30-21(13)38;1-9-27-18-12(20(37)28-9)26-7-32(18)23-16(36)17(43-3)11(48-23)6-45-51(39,40)49-52(41,42)50-53(54,44-4)46-5-10-14(34)15(35)22(47-10)33-8-31(2)13-19(33)29-24(25)30-21(13)38;3*1-9-27-18-12(20(37)28-9)26-7-32(18)23-16(36)17(44-3)11(48-23)6-46-52(40,41)50-53(42,43)49-51(4,39)45-5-10-14(34)15(35)22(47-10)33-8-31(2)13-19(33)29-24(25)30-21(13)38/h2*7-8,10-11,14-17,22-23,34-36H,5-6H2,1-4H3,(H5-,25,27,28,29,30,37,38,39,40,41,42);2*7-8,10-11,14-17,22-23,34-36H,5-6H2,1-4H3,(H5-,25,27,28,29,30,37,38,40,41,42,43);7-8,10-11,14-17,22-23,34-36H,4-6H2,1-3H3,(H,40,41)(H,42,43)(H,27,28,37)(H3,25,29,30,38)/p+4/t10-,11-,14+,15?,16+,17?,22-,23-,54?;10-,11-,14+,15?,16+,17?,22-,23-,53?;3*10-,11-,14+,15?,16+,17?,22-,23-,51?/m11111/s1.
What are the key properties of [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methanidylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;bis([[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate);[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] methyl phosphate?
[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methanidylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;bis([[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate);[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] methyl phosphate has a molecular weight of 4119.62 g/mol, XLogP of -12.08, 67 rotatable bonds, 40 hydrogen bond donors, and 107 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methanidylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;bis([[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate);[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] methyl phosphate is sourced from PubChem (CID 162187401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).