CID 160639224

C95H137BN36O68P12S+3 — CID 160639224

IUPAC—
SMILESCCP(=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(O)[C@H]1OC.CO[C@@H]1C(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(C)(=O)OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)C(O)[C@H]1O.CO[C@@H]1C(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(O)(=S)OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)C(O)[C@H]1O.[B-]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(O)[C@H]1OC
InChIInChI=1S/C25H36N9O17P3.C24H34N9O17P3.C23H31BN9O17P3.C23H32N9O17P3S/c1-5-52(40,46-6-11-15(35)16(36)23(48-11)34-9-32(3)14-20(34)30-25(26)31-22(14)39)50-54(43,44)51-53(41,42)47-7-12-18(45-4)17(37)24(49-12)33-8-27-13-19(33)28-10(2)29-21(13)38;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/h8-9,11-12,15-18,23-24,35-37H,5-7H2,1-4H3,(H5-,26,28,29,30,31,38,39,41,42,43,44);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/t11-,12-,15+,16?,17?,18+,23-,24-,52?;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
InChIKeyASLYGLUXVYHQDO-WQJFXXDHSA-R
MW3285.89 g/mol
LogP-10.54
Rot. Bonds53

About CID 160639224

CID 160639224 (PubChem CID 160639224) has the molecular formula C95H137BN36O68P12S+3 and a molecular weight of 3285.89 g/mol.

Molecular Properties

Compound NameCID 160639224
PubChem CID160639224
Molecular FormulaC95H137BN36O68P12S+3
Molecular Weight3285.89 g/mol
Exact Mass3284.50
IUPAC Name—
SMILESCCP(=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(O)[C@H]1OC.CO[C@@H]1C(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(C)(=O)OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)C(O)[C@H]1O.CO[C@@H]1C(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(O)(=S)OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)C(O)[C@H]1O.[B-]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(O)[C@H]1OC
InChIInChI=1S/C25H36N9O17P3.C24H34N9O17P3.C23H31BN9O17P3.C23H32N9O17P3S/c1-5-52(40,46-6-11-15(35)16(36)23(48-11)34-9-32(3)14-20(34)30-25(26)31-22(14)39)50-54(43,44)51-53(41,42)47-7-12-18(45-4)17(37)24(49-12)33-8-27-13-19(33)28-10(2)29-21(13)38;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/h8-9,11-12,15-18,23-24,35-37H,5-7H2,1-4H3,(H5-,26,28,29,30,31,38,39,41,42,43,44);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/t11-,12-,15+,16?,17?,18+,23-,24-,52?;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
InChIKeyASLYGLUXVYHQDO-WQJFXXDHSA-R
XLogP-10.54
TPSA1447.64 Ų
H-Bond Donors33
H-Bond Acceptors84
Rotatable Bonds53
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003285.89
LogP ≤ 5-10.54
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1084

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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 159633382
CID 159633382
[[(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
[[(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
[[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,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
CID 174144111
CID 174144111
[(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

Frequently Asked Questions

What is the IUPAC name of CID 160639224?
The IUPAC name of CID 160639224 (CID 160639224) is not available.
What is the SMILES notation for CID 160639224?
The canonical SMILES for CID 160639224 is CCP(=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(O)[C@H]1OC.CO[C@@H]1C(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(C)(=O)OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)C(O)[C@H]1O.CO[C@@H]1C(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(O)(=S)OC[C@H]1O[C@@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)C(O)[C@H]1O.[B-]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(O)[C@H]1OC.
What is the InChIKey of CID 160639224?
The InChIKey is ASLYGLUXVYHQDO-WQJFXXDHSA-R. The full InChI is InChI=1S/C25H36N9O17P3.C24H34N9O17P3.C23H31BN9O17P3.C23H32N9O17P3S/c1-5-52(40,46-6-11-15(35)16(36)23(48-11)34-9-32(3)14-20(34)30-25(26)31-22(14)39)50-54(43,44)51-53(41,42)47-7-12-18(45-4)17(37)24(49-12)33-8-27-13-19(33)28-10(2)29-21(13)38;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/h8-9,11-12,15-18,23-24,35-37H,5-7H2,1-4H3,(H5-,26,28,29,30,31,38,39,41,42,43,44);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/t11-,12-,15+,16?,17?,18+,23-,24-,52?;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 160639224?
CID 160639224 has a molecular weight of 3285.89 g/mol, XLogP of -10.54, 53 rotatable bonds, 33 hydrogen bond donors, and 84 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160639224 is sourced from PubChem (CID 160639224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).