CID 159130338

C302H459I2N78O56P9S5Si7-2 — CID 159130338

IUPAC—
SMILESC.C.CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](N)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.CC(C)C(=O)Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=S)(N[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)OCCC#N)[C@@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2C)c(=O)[nH]1.CC(C)C(=O)Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=S)(N[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3COP(OCCC#N)N(C(C)C)C(C)C)OCCC#N)[C@@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(OCCC#N)N(C(C)C)C(C)C)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP=S)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.N.N.N#CCCO.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP([O-])(=S)N[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)([S-])N[C@H]3[C@H]2O)c(=O)[nH]1.[2H]N([3H])I.[3H]N(C)I
InChIInChI=1S/C70H88N14O10P2SSi.C61H71N12O9PSSi.C30H52N7O6PSi.C23H32N6O4Si.C21H34N5O5PSSi.C21H35N5O5Si.C20H26N12O9P2S2.C20H34N6O5Si.2C15H32N3OP.C3H5NO.CH4IN.2CH4.H2IN.2H3N/c1-45(2)53(85)39-56-77-64-60(66(87)78-56)76-44-83(64)67-48(7)57(80-70(50-29-19-14-20-30-50,51-31-21-15-22-32-51)52-33-23-16-24-34-52)55(92-67)41-91-96(97,90-38-26-36-72)81-58-54(40-89-95(88-37-25-35-71)84(46(3)4)47(5)6)93-68(61(58)94-98(11,12)69(8,9)10)82-43-75-59-62(73-42-74-63(59)82)79-65(86)49-27-17-13-18-28-49;1-38(2)44(75)32-47-67-55-51(57(77)68-47)66-37-73(55)58-39(3)48(70-61(41-24-15-10-16-25-41,42-26-17-11-18-27-42)43-28-19-12-20-29-43)46(81-58)34-79-83(84,78-31-21-30-62)71-49-45(33-74)80-59(52(49)82-85(7,8)60(4,5)6)72-36-65-50-53(63-35-64-54(50)72)69-56(76)40-22-13-9-14-23-40;1-18(2)26(38)34-29-33-25-23(27(39)35-29)32-17-36(25)28-24(43-45(11,12)30(8,9)10)21(7)22(42-28)16-41-44(40-15-13-14-31)37(19(3)4)20(5)6;1-23(2,3)34(4,5)33-18-16(24)15(11-30)32-22(18)29-13-27-17-19(25-12-26-20(17)29)28-21(31)14-9-7-6-8-10-14;1-11(2)17(27)24-20-23-16-14(18(28)25-20)22-10-26(16)19-15(31-34(7,8)21(4,5)6)12(3)13(30-19)9-29-32-33;1-11(2)17(28)24-20-23-16-14(18(29)25-20)22-10-26(16)19-15(12(3)13(9-27)30-19)31-32(7,8)21(4,5)6;21-14-10-15(24-3-23-14)31(4-25-10)18-12(33)8-6(40-18)1-38-43(37,45)30-9-7(2-39-42(36,44)29-8)41-19(13(9)34)32-5-26-11-16(32)27-20(22)28-17(11)35;1-10(2)16(28)24-19-23-15-13(17(29)25-19)22-9-26(15)18-14(12(21)11(8-27)30-18)31-32(6,7)20(3,4)5;2*1-12(2)17(13(3)4)20(19-11-9-10-16)18(14(5)6)15(7)8;4-2-1-3-5;1-3-2;;;1-2;;/h13-24,27-34,42-48,54-55,57-58,61,67-68,80H,25-26,37-41H2,1-12H3,(H,81,97)(H,77,78,87)(H,73,74,79,86);9-20,22-29,35-39,45-46,48-49,52,58-59,70,74H,21,31-34H2,1-8H3,(H,71,84)(H,67,68,77)(H,63,64,69,76);17-22,24,28H,13,15-16H2,1-12H3,(H2,33,34,35,38,39);6-10,12-13,15-16,18,22,30H,11,24H2,1-5H3,(H,25,26,28,31);10-13,15,19H,9H2,1-8H3,(H2,23,24,25,27,28);10-13,15,19,27H,9H2,1-8H3,(H2,23,24,25,28,29);3-9,12-13,18-19,33-34H,1-2H2,(H2,21,23,24)(H2,29,36,44)(H2,30,37,45)(H3,22,27,28,35);9-12,14,18,27H,8,21H2,1-7H3,(H2,23,24,25,28,29);2*12-15H,9,11H2,1-8H3;5H,1,3H2;3H,1H3;2*1H4;2H2;2*1H3/p-2/t48-,54-,55-,57+,58-,61-,67-,68-,95?,96?;39-,45-,46-,48+,49-,52-,58-,59-,83?;21-,22-,24-,28-,44?;15-,16-,18-,22-;2*12-,13-,15-,19-;6-,7-,8-,9-,12-,13-,18-,19-,42?,43?;11-,12-,14-,18-;;;;;;;;;/m11111111........./s1/i/hT2D
InChIKeyALEFFWNHPGKFMM-LUALXIICSA-L
MW6973.02 g/mol
LogP45.54
Rot. Bonds115

About CID 159130338

CID 159130338 (PubChem CID 159130338) has the molecular formula C302H459I2N78O56P9S5Si7-2 and a molecular weight of 6973.02 g/mol.

Molecular Properties

Compound NameCID 159130338
PubChem CID159130338
Molecular FormulaC302H459I2N78O56P9S5Si7-2
Molecular Weight6973.02 g/mol
Exact Mass6967.84
IUPAC Name—
SMILESC.C.CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](N)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.CC(C)C(=O)Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=S)(N[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)OCCC#N)[C@@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2C)c(=O)[nH]1.CC(C)C(=O)Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=S)(N[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3COP(OCCC#N)N(C(C)C)C(C)C)OCCC#N)[C@@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(OCCC#N)N(C(C)C)C(C)C)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP=S)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.N.N.N#CCCO.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP([O-])(=S)N[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)([S-])N[C@H]3[C@H]2O)c(=O)[nH]1.[2H]N([3H])I.[3H]N(C)I
InChIInChI=1S/C70H88N14O10P2SSi.C61H71N12O9PSSi.C30H52N7O6PSi.C23H32N6O4Si.C21H34N5O5PSSi.C21H35N5O5Si.C20H26N12O9P2S2.C20H34N6O5Si.2C15H32N3OP.C3H5NO.CH4IN.2CH4.H2IN.2H3N/c1-45(2)53(85)39-56-77-64-60(66(87)78-56)76-44-83(64)67-48(7)57(80-70(50-29-19-14-20-30-50,51-31-21-15-22-32-51)52-33-23-16-24-34-52)55(92-67)41-91-96(97,90-38-26-36-72)81-58-54(40-89-95(88-37-25-35-71)84(46(3)4)47(5)6)93-68(61(58)94-98(11,12)69(8,9)10)82-43-75-59-62(73-42-74-63(59)82)79-65(86)49-27-17-13-18-28-49;1-38(2)44(75)32-47-67-55-51(57(77)68-47)66-37-73(55)58-39(3)48(70-61(41-24-15-10-16-25-41,42-26-17-11-18-27-42)43-28-19-12-20-29-43)46(81-58)34-79-83(84,78-31-21-30-62)71-49-45(33-74)80-59(52(49)82-85(7,8)60(4,5)6)72-36-65-50-53(63-35-64-54(50)72)69-56(76)40-22-13-9-14-23-40;1-18(2)26(38)34-29-33-25-23(27(39)35-29)32-17-36(25)28-24(43-45(11,12)30(8,9)10)21(7)22(42-28)16-41-44(40-15-13-14-31)37(19(3)4)20(5)6;1-23(2,3)34(4,5)33-18-16(24)15(11-30)32-22(18)29-13-27-17-19(25-12-26-20(17)29)28-21(31)14-9-7-6-8-10-14;1-11(2)17(27)24-20-23-16-14(18(28)25-20)22-10-26(16)19-15(31-34(7,8)21(4,5)6)12(3)13(30-19)9-29-32-33;1-11(2)17(28)24-20-23-16-14(18(29)25-20)22-10-26(16)19-15(12(3)13(9-27)30-19)31-32(7,8)21(4,5)6;21-14-10-15(24-3-23-14)31(4-25-10)18-12(33)8-6(40-18)1-38-43(37,45)30-9-7(2-39-42(36,44)29-8)41-19(13(9)34)32-5-26-11-16(32)27-20(22)28-17(11)35;1-10(2)16(28)24-19-23-15-13(17(29)25-19)22-9-26(15)18-14(12(21)11(8-27)30-18)31-32(6,7)20(3,4)5;2*1-12(2)17(13(3)4)20(19-11-9-10-16)18(14(5)6)15(7)8;4-2-1-3-5;1-3-2;;;1-2;;/h13-24,27-34,42-48,54-55,57-58,61,67-68,80H,25-26,37-41H2,1-12H3,(H,81,97)(H,77,78,87)(H,73,74,79,86);9-20,22-29,35-39,45-46,48-49,52,58-59,70,74H,21,31-34H2,1-8H3,(H,71,84)(H,67,68,77)(H,63,64,69,76);17-22,24,28H,13,15-16H2,1-12H3,(H2,33,34,35,38,39);6-10,12-13,15-16,18,22,30H,11,24H2,1-5H3,(H,25,26,28,31);10-13,15,19H,9H2,1-8H3,(H2,23,24,25,27,28);10-13,15,19,27H,9H2,1-8H3,(H2,23,24,25,28,29);3-9,12-13,18-19,33-34H,1-2H2,(H2,21,23,24)(H2,29,36,44)(H2,30,37,45)(H3,22,27,28,35);9-12,14,18,27H,8,21H2,1-7H3,(H2,23,24,25,28,29);2*12-15H,9,11H2,1-8H3;5H,1,3H2;3H,1H3;2*1H4;2H2;2*1H3/p-2/t48-,54-,55-,57+,58-,61-,67-,68-,95?,96?;39-,45-,46-,48+,49-,52-,58-,59-,83?;21-,22-,24-,28-,44?;15-,16-,18-,22-;2*12-,13-,15-,19-;6-,7-,8-,9-,12-,13-,18-,19-,42?,43?;11-,12-,14-,18-;;;;;;;;;/m11111111........./s1/i/hT2D
InChIKeyALEFFWNHPGKFMM-LUALXIICSA-L
XLogP45.54
TPSA1795.38 Ų
H-Bond Donors35
H-Bond Acceptors121
Rotatable Bonds115
Heavy Atoms459
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006973.02
LogP ≤ 545.54
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 10121

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Related Compounds

N-[9-[(2R,3R,4S,5S)-5-[[[[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl]amino]-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3,4-dimethyloxolan-2-yl]purin-6-yl]benzamide
CID 158532216
2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;[(2S,3S,4S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] [2-chloro-4-(2-oxobutyl)phenyl] hydrogen phosphate;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] [2-chloro-4-[2-(methylamino)-2-oxoethyl]phenyl] hydrogen phosphate;N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 165094101
2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-9-fluoro-12-hydroxy-17-[2-(3-methyl-2-oxobutyl)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 157177250
2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-17-hydroxy-6-(hydroxymethyl)-3,11-dioxido-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one;N-[9-[(6S,8R,14R,16R,17S)-3-(2-cyanoethoxy)-6-ethyl-17-methyl-8-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-11-oxido-3-oxo-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-16-yl]purin-6-yl]benzamide
CID 158763975
2-amino-9-[(1R,6S,8R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-18-methyl-3-oxido-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;[(2S,3S,5R)-3-amino-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl 2-cyanoethyl [(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate;1-chlorosulfonyloxy-4-nitrobenzene;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-(2-cyanoethoxy)-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,4S,5S)-5-[[[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5S)-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(1R,6S,8R,10S,15S,17R,18R)-3-hydroxy-18-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;2-methylpropan-2-amine
CID 161475150
CID 160911649
CID 160911649
2-amino-9-[(6R,8R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3-morpholin-4-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;[(2R,4S,5S)-5-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-methyl-2-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N-[9-[(6R,8R,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-9-methyl-17-(2-methyl-6-oxo-1H-purin-9-yl)-3-morpholin-4-yl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methane;prop-1-yne
CID 167700252
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699523
N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[[(2S,4S,5R)-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 162704106
N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102412796
disodium;2-amino-9-[(1R,6R,7R,9R,14S,15R,16S,18R,19R)-15-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-4,12-dihydroxy-19-methoxy-4,12-dioxo-3,5,8,11,13-pentaoxa-4λ5,12λ5-diphosphatetracyclo[12.3.1.16,9.01,16]nonadecan-7-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,7R,9R,14S,15R,16S,18R,19R)-15-(6-aminopurin-9-yl)-18-hydroxy-19-methoxy-4,12-dioxido-4,12-dioxo-3,5,8,11,13-pentaoxa-4λ5,12λ5-diphosphatetracyclo[12.3.1.16,9.01,16]nonadecan-7-yl]-1H-purin-6-one;N-[9-[(1R,6R,7R,9R,14S,15R,16S,18R,19R)-18-[tert-butyl(dimethyl)silyl]oxy-4-(2-cyanoethoxy)-12-(2-isocyanoethoxy)-19-methoxy-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,12-dioxo-3,5,8,11,13-pentaoxa-4λ5,12λ5-diphosphatetracyclo[12.3.1.16,9.01,16]nonadecan-15-yl]purin-6-yl]benzamide
CID 159414754
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137225718

Frequently Asked Questions

What is the IUPAC name of CID 159130338?
The IUPAC name of CID 159130338 (CID 159130338) is not available.
What is the SMILES notation for CID 159130338?
The canonical SMILES for CID 159130338 is C.C.CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](N)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.CC(C)C(=O)Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=S)(N[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)OCCC#N)[C@@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2C)c(=O)[nH]1.CC(C)C(=O)Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=S)(N[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3COP(OCCC#N)N(C(C)C)C(C)C)OCCC#N)[C@@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(OCCC#N)N(C(C)C)C(C)C)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP=S)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C.N.N.N#CCCO.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP([O-])(=S)N[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)([S-])N[C@H]3[C@H]2O)c(=O)[nH]1.[2H]N([3H])I.[3H]N(C)I.
What is the InChIKey of CID 159130338?
The InChIKey is ALEFFWNHPGKFMM-LUALXIICSA-L. The full InChI is InChI=1S/C70H88N14O10P2SSi.C61H71N12O9PSSi.C30H52N7O6PSi.C23H32N6O4Si.C21H34N5O5PSSi.C21H35N5O5Si.C20H26N12O9P2S2.C20H34N6O5Si.2C15H32N3OP.C3H5NO.CH4IN.2CH4.H2IN.2H3N/c1-45(2)53(85)39-56-77-64-60(66(87)78-56)76-44-83(64)67-48(7)57(80-70(50-29-19-14-20-30-50,51-31-21-15-22-32-51)52-33-23-16-24-34-52)55(92-67)41-91-96(97,90-38-26-36-72)81-58-54(40-89-95(88-37-25-35-71)84(46(3)4)47(5)6)93-68(61(58)94-98(11,12)69(8,9)10)82-43-75-59-62(73-42-74-63(59)82)79-65(86)49-27-17-13-18-28-49;1-38(2)44(75)32-47-67-55-51(57(77)68-47)66-37-73(55)58-39(3)48(70-61(41-24-15-10-16-25-41,42-26-17-11-18-27-42)43-28-19-12-20-29-43)46(81-58)34-79-83(84,78-31-21-30-62)71-49-45(33-74)80-59(52(49)82-85(7,8)60(4,5)6)72-36-65-50-53(63-35-64-54(50)72)69-56(76)40-22-13-9-14-23-40;1-18(2)26(38)34-29-33-25-23(27(39)35-29)32-17-36(25)28-24(43-45(11,12)30(8,9)10)21(7)22(42-28)16-41-44(40-15-13-14-31)37(19(3)4)20(5)6;1-23(2,3)34(4,5)33-18-16(24)15(11-30)32-22(18)29-13-27-17-19(25-12-26-20(17)29)28-21(31)14-9-7-6-8-10-14;1-11(2)17(27)24-20-23-16-14(18(28)25-20)22-10-26(16)19-15(31-34(7,8)21(4,5)6)12(3)13(30-19)9-29-32-33;1-11(2)17(28)24-20-23-16-14(18(29)25-20)22-10-26(16)19-15(12(3)13(9-27)30-19)31-32(7,8)21(4,5)6;21-14-10-15(24-3-23-14)31(4-25-10)18-12(33)8-6(40-18)1-38-43(37,45)30-9-7(2-39-42(36,44)29-8)41-19(13(9)34)32-5-26-11-16(32)27-20(22)28-17(11)35;1-10(2)16(28)24-19-23-15-13(17(29)25-19)22-9-26(15)18-14(12(21)11(8-27)30-18)31-32(6,7)20(3,4)5;2*1-12(2)17(13(3)4)20(19-11-9-10-16)18(14(5)6)15(7)8;4-2-1-3-5;1-3-2;;;1-2;;/h13-24,27-34,42-48,54-55,57-58,61,67-68,80H,25-26,37-41H2,1-12H3,(H,81,97)(H,77,78,87)(H,73,74,79,86);9-20,22-29,35-39,45-46,48-49,52,58-59,70,74H,21,31-34H2,1-8H3,(H,71,84)(H,67,68,77)(H,63,64,69,76);17-22,24,28H,13,15-16H2,1-12H3,(H2,33,34,35,38,39);6-10,12-13,15-16,18,22,30H,11,24H2,1-5H3,(H,25,26,28,31);10-13,15,19H,9H2,1-8H3,(H2,23,24,25,27,28);10-13,15,19,27H,9H2,1-8H3,(H2,23,24,25,28,29);3-9,12-13,18-19,33-34H,1-2H2,(H2,21,23,24)(H2,29,36,44)(H2,30,37,45)(H3,22,27,28,35);9-12,14,18,27H,8,21H2,1-7H3,(H2,23,24,25,28,29);2*12-15H,9,11H2,1-8H3;5H,1,3H2;3H,1H3;2*1H4;2H2;2*1H3/p-2/t48-,54-,55-,57+,58-,61-,67-,68-,95?,96?;39-,45-,46-,48+,49-,52-,58-,59-,83?;21-,22-,24-,28-,44?;15-,16-,18-,22-;2*12-,13-,15-,19-;6-,7-,8-,9-,12-,13-,18-,19-,42?,43?;11-,12-,14-,18-;;;;;;;;;/m11111111........./s1/i/hT2D.
What are the key properties of CID 159130338?
CID 159130338 has a molecular weight of 6973.02 g/mol, XLogP of 45.54, 115 rotatable bonds, 35 hydrogen bond donors, and 121 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159130338 is sourced from PubChem (CID 159130338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).