CID 159633382

C97H139BN36O68P12S+3 — CID 159633382

IUPAC—
SMILESCOC1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2C[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H]3OC(C)(C)OC23)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@@H](O)C2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@@H](O)C2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.[B-]P(=O)(OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H](O)C1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@@H](O)C1OC
InChIInChI=1S/C27H38N9O17P3.C24H34N9O17P3.C23H31BN9O17P3.C23H32N9O17P3S/c1-11-30-21-15(23(38)31-11)29-9-35(21)25-17(37)20(46-5)14(49-25)8-48-55(42,43)53-56(44,45)52-54(40,41)47-7-12-6-13(19-18(12)50-27(2,3)51-19)36-10-34(4)16-22(36)32-26(28)33-24(16)39;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;1-8-27-17-11(19(37)28-8)26-6-32(17)22-15(36)16(44-3)10(48-22)5-46-52(40,41)50-53(42,43)49-51(24,39)45-4-9-13(34)14(35)21(47-9)33-7-31(2)12-18(33)29-23(25)30-20(12)38;1-8-26-17-11(19(36)27-8)25-6-31(17)22-15(35)16(43-3)10(47-22)5-44-50(38,39)48-51(40,41)49-52(42,53)45-4-9-13(33)14(34)21(46-9)32-7-30(2)12-18(32)28-23(24)29-20(12)37/h9-10,12-14,17-20,25,37H,6-8H2,1-5H3,(H6-,28,30,31,32,33,38,39,40,41,42,43,44,45);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);6-7,9-10,13-16,21-22,34-36H,4-5H2,1-3H3,(H5-,25,27,28,29,30,37,38,40,41,42,43);6-7,9-10,13-16,21-22,33-35H,4-5H2,1-3H3,(H6-,24,26,27,28,29,36,37,38,39,40,41,42,53)/q;;-1;/p+4/t12-,13-,14-,17+,18?,19-,20?,25-;10-,11-,14?,15+,16+,17?,22-,23-,51?;9-,10-,13?,14+,15+,16?,21-,22-,51?;9-,10-,13?,14+,15+,16?,21-,22-,52?/m1111/s1
InChIKeyZBXQHZSJMMANAY-FZYLAACQSA-R
MW3311.93 g/mol
LogP-9.19
Rot. Bonds52

About CID 159633382

CID 159633382 (PubChem CID 159633382) has the molecular formula C97H139BN36O68P12S+3 and a molecular weight of 3311.93 g/mol.

Molecular Properties

Compound NameCID 159633382
PubChem CID159633382
Molecular FormulaC97H139BN36O68P12S+3
Molecular Weight3311.93 g/mol
Exact Mass3310.52
IUPAC Name—
SMILESCOC1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2C[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H]3OC(C)(C)OC23)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@@H](O)C2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@@H](O)C2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.[B-]P(=O)(OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H](O)C1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@@H](O)C1OC
InChIInChI=1S/C27H38N9O17P3.C24H34N9O17P3.C23H31BN9O17P3.C23H32N9O17P3S/c1-11-30-21-15(23(38)31-11)29-9-35(21)25-17(37)20(46-5)14(49-25)8-48-55(42,43)53-56(44,45)52-54(40,41)47-7-12-6-13(19-18(12)50-27(2,3)51-19)36-10-34(4)16-22(36)32-26(28)33-24(16)39;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;1-8-27-17-11(19(37)28-8)26-6-32(17)22-15(36)16(44-3)10(48-22)5-46-52(40,41)50-53(42,43)49-51(24,39)45-4-9-13(34)14(35)21(47-9)33-7-31(2)12-18(33)29-23(25)30-20(12)38;1-8-26-17-11(19(36)27-8)25-6-31(17)22-15(35)16(43-3)10(47-22)5-44-50(38,39)48-51(40,41)49-52(42,53)45-4-9-13(33)14(34)21(46-9)32-7-30(2)12-18(32)28-23(24)29-20(12)37/h9-10,12-14,17-20,25,37H,6-8H2,1-5H3,(H6-,28,30,31,32,33,38,39,40,41,42,43,44,45);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);6-7,9-10,13-16,21-22,34-36H,4-5H2,1-3H3,(H5-,25,27,28,29,30,37,38,40,41,42,43);6-7,9-10,13-16,21-22,33-35H,4-5H2,1-3H3,(H6-,24,26,27,28,29,36,37,38,39,40,41,42,53)/q;;-1;/p+4/t12-,13-,14-,17+,18?,19-,20?,25-;10-,11-,14?,15+,16+,17?,22-,23-,51?;9-,10-,13?,14+,15+,16?,21-,22-,51?;9-,10-,13?,14+,15+,16?,21-,22-,52?/m1111/s1
InChIKeyZBXQHZSJMMANAY-FZYLAACQSA-R
XLogP-9.19
TPSA1436.64 Ų
H-Bond Donors32
H-Bond Acceptors83
Rotatable Bonds52
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003311.93
LogP ≤ 5-9.19
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1083

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Related Compounds

CID 160639224
CID 160639224
[[(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
[[(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
[[(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
[[(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
[[(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
[[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
[[(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,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-4-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 176810938
[[(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
[(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
[[(4R,6R)-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'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 174296139

Frequently Asked Questions

What is the IUPAC name of CID 159633382?
The IUPAC name of CID 159633382 (CID 159633382) is not available.
What is the SMILES notation for CID 159633382?
The canonical SMILES for CID 159633382 is COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2C[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H]3OC(C)(C)OC23)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@@H](O)C2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@@H](O)C2O)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.[B-]P(=O)(OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H](O)C1O)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 CID 159633382?
The InChIKey is ZBXQHZSJMMANAY-FZYLAACQSA-R. The full InChI is InChI=1S/C27H38N9O17P3.C24H34N9O17P3.C23H31BN9O17P3.C23H32N9O17P3S/c1-11-30-21-15(23(38)31-11)29-9-35(21)25-17(37)20(46-5)14(49-25)8-48-55(42,43)53-56(44,45)52-54(40,41)47-7-12-6-13(19-18(12)50-27(2,3)51-19)36-10-34(4)16-22(36)32-26(28)33-24(16)39;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;1-8-27-17-11(19(37)28-8)26-6-32(17)22-15(36)16(44-3)10(48-22)5-46-52(40,41)50-53(42,43)49-51(24,39)45-4-9-13(34)14(35)21(47-9)33-7-31(2)12-18(33)29-23(25)30-20(12)38;1-8-26-17-11(19(36)27-8)25-6-31(17)22-15(35)16(43-3)10(47-22)5-44-50(38,39)48-51(40,41)49-52(42,53)45-4-9-13(33)14(34)21(46-9)32-7-30(2)12-18(32)28-23(24)29-20(12)37/h9-10,12-14,17-20,25,37H,6-8H2,1-5H3,(H6-,28,30,31,32,33,38,39,40,41,42,43,44,45);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);6-7,9-10,13-16,21-22,34-36H,4-5H2,1-3H3,(H5-,25,27,28,29,30,37,38,40,41,42,43);6-7,9-10,13-16,21-22,33-35H,4-5H2,1-3H3,(H6-,24,26,27,28,29,36,37,38,39,40,41,42,53)/q;;-1;/p+4/t12-,13-,14-,17+,18?,19-,20?,25-;10-,11-,14?,15+,16+,17?,22-,23-,51?;9-,10-,13?,14+,15+,16?,21-,22-,51?;9-,10-,13?,14+,15+,16?,21-,22-,52?/m1111/s1.
What are the key properties of CID 159633382?
CID 159633382 has a molecular weight of 3311.93 g/mol, XLogP of -9.19, 52 rotatable bonds, 32 hydrogen bond donors, and 83 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159633382 is sourced from PubChem (CID 159633382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).