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

C154H198Cl2N34O44P6S2Si3 — CID 165094101

IUPAC2-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
SMILESCCC(=O)Cc1ccc(OP(=O)(O)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@H]2COP(=S)(OCCC#N)O[C@H]2[C@@H](C)[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)c(Cl)c1.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C.CNC(=O)Cc1ccc(OP(=O)(O)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)c(Cl)c1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C72H82ClN11O17P2SSi.C32H40ClN6O9PSi.C30H52N7O6PSi.C20H24N10O12P2S/c1-12-50(85)36-45-24-33-54(53(73)37-45)98-102(89,90)99-60-56(97-69(61(60)101-105(10,11)71(5,6)7)83-41-77-57-62(75-40-76-63(57)83)79-66(87)46-20-15-13-16-21-46)39-95-103(104,94-35-19-34-74)100-59-44(4)68(84-42-78-58-64(84)80-70(82-67(58)88)81-65(86)43(2)3)96-55(59)38-93-72(47-22-17-14-18-23-47,48-25-29-51(91-8)30-26-48)49-27-31-52(92-9)32-28-49;1-32(2,3)50(5,6)48-27-26(47-49(43,44)46-22-13-12-19(14-21(22)33)15-24(41)34-4)23(16-40)45-31(27)39-18-37-25-28(35-17-36-29(25)39)38-30(42)20-10-8-7-9-11-20;1-13-21-23(42-44(40-16-14-15-31)37(19(4)5)20(6)7)24(43-45(11,12)30(8,9)10)28(41-21)36-17-32-22-25(36)33-29(35-27(22)39)34-26(38)18(2)3;21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-7(40-18)2-38-44(36,45)42-13-6(1-37-43(34,35)41-12)39-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h13-18,20-33,37,40-44,55-56,59-61,68-69H,12,19,35-36,38-39H2,1-11H3,(H,89,90)(H,75,76,79,87)(H2,80,81,82,86,88);7-14,17-18,23,26-27,31,40H,15-16H2,1-6H3,(H,34,41)(H,43,44)(H,35,36,38,42);17-21,23-24,28H,13-14,16H2,1-12H3,(H2,33,34,35,38,39);3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,45)(H2,21,23,24)(H3,22,27,28,33)/t44-,55-,56+,59+,60+,61+,68-,69+,103?;23-,26-,27-,31-;21-,23-,24-,28-,44?;6-,7-,10-,11-,12-,13-,18-,19-,44?/m1111/s1
InChIKeyXFBORRAVGONPDR-GWXQHRTKSA-N
MW3634.61 g/mol
LogP21.66
Rot. Bonds59

About 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

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 (PubChem CID 165094101) has the molecular formula C154H198Cl2N34O44P6S2Si3 and a molecular weight of 3634.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID165094101
Molecular FormulaC154H198Cl2N34O44P6S2Si3
Molecular Weight3634.61 g/mol
Exact Mass3631.09
IUPAC Name2-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
SMILESCCC(=O)Cc1ccc(OP(=O)(O)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@H]2COP(=S)(OCCC#N)O[C@H]2[C@@H](C)[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)c(Cl)c1.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C.CNC(=O)Cc1ccc(OP(=O)(O)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)c(Cl)c1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C72H82ClN11O17P2SSi.C32H40ClN6O9PSi.C30H52N7O6PSi.C20H24N10O12P2S/c1-12-50(85)36-45-24-33-54(53(73)37-45)98-102(89,90)99-60-56(97-69(61(60)101-105(10,11)71(5,6)7)83-41-77-57-62(75-40-76-63(57)83)79-66(87)46-20-15-13-16-21-46)39-95-103(104,94-35-19-34-74)100-59-44(4)68(84-42-78-58-64(84)80-70(82-67(58)88)81-65(86)43(2)3)96-55(59)38-93-72(47-22-17-14-18-23-47,48-25-29-51(91-8)30-26-48)49-27-31-52(92-9)32-28-49;1-32(2,3)50(5,6)48-27-26(47-49(43,44)46-22-13-12-19(14-21(22)33)15-24(41)34-4)23(16-40)45-31(27)39-18-37-25-28(35-17-36-29(25)39)38-30(42)20-10-8-7-9-11-20;1-13-21-23(42-44(40-16-14-15-31)37(19(4)5)20(6)7)24(43-45(11,12)30(8,9)10)28(41-21)36-17-32-22-25(36)33-29(35-27(22)39)34-26(38)18(2)3;21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-7(40-18)2-38-44(36,45)42-13-6(1-37-43(34,35)41-12)39-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h13-18,20-33,37,40-44,55-56,59-61,68-69H,12,19,35-36,38-39H2,1-11H3,(H,89,90)(H,75,76,79,87)(H2,80,81,82,86,88);7-14,17-18,23,26-27,31,40H,15-16H2,1-6H3,(H,34,41)(H,43,44)(H,35,36,38,42);17-21,23-24,28H,13-14,16H2,1-12H3,(H2,33,34,35,38,39);3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,45)(H2,21,23,24)(H3,22,27,28,33)/t44-,55-,56+,59+,60+,61+,68-,69+,103?;23-,26-,27-,31-;21-,23-,24-,28-,44?;6-,7-,10-,11-,12-,13-,18-,19-,44?/m1111/s1
InChIKeyXFBORRAVGONPDR-GWXQHRTKSA-N
XLogP21.66
TPSA1010.51 Ų
H-Bond Donors17
H-Bond Acceptors68
Rotatable Bonds59
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003634.61
LogP ≤ 521.66
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1068

Analyze 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 with MolForge

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Related Compounds

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,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
N-[9-[(2R,3R,4R,5R)-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]acetamide
CID 137095873
CID 159130338
CID 159130338
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide
CID 14216940
2-amino-9-[(1S,6R,7S,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-4,7,13,16-tetrahydroxy-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-16-[tert-butyl(dimethyl)silyl]oxy-4,13-dihydroxy-7-methyl-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide;[(1R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methylcyclopentyl]methyl [(1S,2R,3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-bicyclo[3.1.0]hexanyl] 2-cyanoethyl phosphate;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-16-[tert-butyl(dimethyl)silyl]oxy-13-(2-cyanoethoxy)-4-(2-isocyanoethoxy)-7-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide
CID 160793109
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
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 102396861
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
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 138113643
N-[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 174033685
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99651541

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)Cc1ccc(OP(=O)(O)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@H]2COP(=S)(OCCC#N)O[C@H]2[C@@H](C)[C@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)c(Cl)c1.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C.CNC(=O)Cc1ccc(OP(=O)(O)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)c(Cl)c1.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is XFBORRAVGONPDR-GWXQHRTKSA-N. The full InChI is InChI=1S/C72H82ClN11O17P2SSi.C32H40ClN6O9PSi.C30H52N7O6PSi.C20H24N10O12P2S/c1-12-50(85)36-45-24-33-54(53(73)37-45)98-102(89,90)99-60-56(97-69(61(60)101-105(10,11)71(5,6)7)83-41-77-57-62(75-40-76-63(57)83)79-66(87)46-20-15-13-16-21-46)39-95-103(104,94-35-19-34-74)100-59-44(4)68(84-42-78-58-64(84)80-70(82-67(58)88)81-65(86)43(2)3)96-55(59)38-93-72(47-22-17-14-18-23-47,48-25-29-51(91-8)30-26-48)49-27-31-52(92-9)32-28-49;1-32(2,3)50(5,6)48-27-26(47-49(43,44)46-22-13-12-19(14-21(22)33)15-24(41)34-4)23(16-40)45-31(27)39-18-37-25-28(35-17-36-29(25)39)38-30(42)20-10-8-7-9-11-20;1-13-21-23(42-44(40-16-14-15-31)37(19(4)5)20(6)7)24(43-45(11,12)30(8,9)10)28(41-21)36-17-32-22-25(36)33-29(35-27(22)39)34-26(38)18(2)3;21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-7(40-18)2-38-44(36,45)42-13-6(1-37-43(34,35)41-12)39-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h13-18,20-33,37,40-44,55-56,59-61,68-69H,12,19,35-36,38-39H2,1-11H3,(H,89,90)(H,75,76,79,87)(H2,80,81,82,86,88);7-14,17-18,23,26-27,31,40H,15-16H2,1-6H3,(H,34,41)(H,43,44)(H,35,36,38,42);17-21,23-24,28H,13-14,16H2,1-12H3,(H2,33,34,35,38,39);3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,45)(H2,21,23,24)(H3,22,27,28,33)/t44-,55-,56+,59+,60+,61+,68-,69+,103?;23-,26-,27-,31-;21-,23-,24-,28-,44?;6-,7-,10-,11-,12-,13-,18-,19-,44?/m1111/s1.
What are the key properties of 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?
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 has a molecular weight of 3634.61 g/mol, XLogP of 21.66, 59 rotatable bonds, 17 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165094101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).