2-amino-5-[4-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]-4-oxobutyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidine-2,5-dicarboxylic acid;bis(1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid);N-[2-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)butanamide;methyl 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylate

C163H212N62O48S6 — CID 159648826

IUPAC2-amino-5-[4-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]-4-oxobutyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidine-2,5-dicarboxylic acid;bis(1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid);N-[2-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)butanamide;methyl 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylate
SMILESCC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CC(C(=O)O)C(SC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O)CC1C(=O)O.CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(S(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O)CC1C(=O)O.CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(S(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O)CC1C(=O)O.COC(=O)C1CC(S(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O)CCN1CCNC(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1(C)C.Nc1nc2[nH]cc(CCCC(=O)N3CCC(SC[C@H]4O[C@@H](n5cnc6c(N)ccnc65)[C@@H](O)C4O)CC3)c2c(=O)[nH]1.Nc1nc2[nH]cc(CCCC(=O)NCCS(=O)(=O)C[C@H]3O[C@@H](n4cnc5c(N)ccnc54)[C@@H](O)C3O)c2c(=O)[nH]1
InChIInChI=1S/C29H39N11O9S.C29H37N11O9S.2C28H37N11O9S.C26H33N9O5S.C23H29N9O7S/c1-29(2)21(35-18-22(38-29)36-28(31)37-24(18)43)25(44)33-7-9-39-8-5-13(10-15(39)27(45)48-3)50(46,47)11-16-19(41)20(42)26(49-16)40-12-34-17-14(30)4-6-32-23(17)40;1-29(2)20(35-17-21(38-29)36-28(31)37-23(17)43)24(44)33-5-6-39-8-11(26(45)46)15(7-13(39)27(47)48)50-9-14-18(41)19(42)25(49-14)40-10-34-16-12(30)3-4-32-22(16)40;2*1-28(2)20(34-17-21(37-28)35-27(30)36-23(17)42)24(43)32-6-8-38-7-4-12(9-14(38)26(44)45)49(46,47)10-15-18(40)19(41)25(48-15)39-11-33-16-13(29)3-5-31-22(16)39;27-15-4-7-29-23-19(15)31-12-35(23)25-21(38)20(37)16(40-25)11-41-14-5-8-34(9-6-14)17(36)3-1-2-13-10-30-22-18(13)24(39)33-26(28)32-22;24-12-4-5-27-20-16(12)29-10-32(20)22-18(35)17(34)13(39-22)9-40(37,38)7-6-26-14(33)3-1-2-11-8-28-19-15(11)21(36)31-23(25)30-19/h4,6,12-13,15-16,19-20,26,41-42H,5,7-11H2,1-3H3,(H2,30,32)(H,33,44)(H4,31,36,37,38,43);3-4,10-11,13-15,18-19,25,41-42H,5-9H2,1-2H3,(H2,30,32)(H,33,44)(H,45,46)(H,47,48)(H4,31,36,37,38,43);2*3,5,11-12,14-15,18-19,25,40-41H,4,6-10H2,1-2H3,(H2,29,31)(H,32,43)(H,44,45)(H4,30,35,36,37,42);4,7,10,12,14,16,20-21,25,37-38H,1-3,5-6,8-9,11H2,(H2,27,29)(H4,28,30,32,33,39);4-5,8,10,13,17-18,22,34-35H,1-3,6-7,9H2,(H2,24,27)(H,26,33)(H4,25,28,30,31,36)/t13?,15?,16-,19?,20+,26-;11?,13?,14-,15?,18?,19+,25-;2*12?,14?,15-,18?,19+,25-;16-,20?,21+,25-;13-,17?,18+,22-/m111111/s1
InChIKeyMRHPMGOPRBUMSI-RMIIOVLSSA-N
MW4000.28 g/mol
LogP-9.53
Rot. Bonds55

About 2-amino-5-[4-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]-4-oxobutyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidine-2,5-dicarboxylic acid;bis(1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid);N-[2-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)butanamide;methyl 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylate

2-amino-5-[4-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]-4-oxobutyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidine-2,5-dicarboxylic acid;bis(1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid);N-[2-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)butanamide;methyl 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylate (PubChem CID 159648826) has the molecular formula C163H212N62O48S6 and a molecular weight of 4000.28 g/mol. Its IUPAC name is 2-amino-5-[4-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]-4-oxobutyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidine-2,5-dicarboxylic acid;bis(1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid);N-[2-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)butanamide;methyl 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name2-amino-5-[4-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]-4-oxobutyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidine-2,5-dicarboxylic acid;bis(1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid);N-[2-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)butanamide;methyl 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylate
PubChem CID159648826
Molecular FormulaC163H212N62O48S6
Molecular Weight4000.28 g/mol
Exact Mass3997.44
IUPAC Name2-amino-5-[4-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]-4-oxobutyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidine-2,5-dicarboxylic acid;bis(1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid);N-[2-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)butanamide;methyl 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylate
SMILESCC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CC(C(=O)O)C(SC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O)CC1C(=O)O.CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(S(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O)CC1C(=O)O.CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(S(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O)CC1C(=O)O.COC(=O)C1CC(S(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O)CCN1CCNC(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1(C)C.Nc1nc2[nH]cc(CCCC(=O)N3CCC(SC[C@H]4O[C@@H](n5cnc6c(N)ccnc65)[C@@H](O)C4O)CC3)c2c(=O)[nH]1.Nc1nc2[nH]cc(CCCC(=O)NCCS(=O)(=O)C[C@H]3O[C@@H](n4cnc5c(N)ccnc54)[C@@H](O)C3O)c2c(=O)[nH]1
InChIInChI=1S/C29H39N11O9S.C29H37N11O9S.2C28H37N11O9S.C26H33N9O5S.C23H29N9O7S/c1-29(2)21(35-18-22(38-29)36-28(31)37-24(18)43)25(44)33-7-9-39-8-5-13(10-15(39)27(45)48-3)50(46,47)11-16-19(41)20(42)26(49-16)40-12-34-17-14(30)4-6-32-23(17)40;1-29(2)20(35-17-21(38-29)36-28(31)37-23(17)43)24(44)33-5-6-39-8-11(26(45)46)15(7-13(39)27(47)48)50-9-14-18(41)19(42)25(49-14)40-10-34-16-12(30)3-4-32-22(16)40;2*1-28(2)20(34-17-21(37-28)35-27(30)36-23(17)42)24(43)32-6-8-38-7-4-12(9-14(38)26(44)45)49(46,47)10-15-18(40)19(41)25(48-15)39-11-33-16-13(29)3-5-31-22(16)39;27-15-4-7-29-23-19(15)31-12-35(23)25-21(38)20(37)16(40-25)11-41-14-5-8-34(9-6-14)17(36)3-1-2-13-10-30-22-18(13)24(39)33-26(28)32-22;24-12-4-5-27-20-16(12)29-10-32(20)22-18(35)17(34)13(39-22)9-40(37,38)7-6-26-14(33)3-1-2-11-8-28-19-15(11)21(36)31-23(25)30-19/h4,6,12-13,15-16,19-20,26,41-42H,5,7-11H2,1-3H3,(H2,30,32)(H,33,44)(H4,31,36,37,38,43);3-4,10-11,13-15,18-19,25,41-42H,5-9H2,1-2H3,(H2,30,32)(H,33,44)(H,45,46)(H,47,48)(H4,31,36,37,38,43);2*3,5,11-12,14-15,18-19,25,40-41H,4,6-10H2,1-2H3,(H2,29,31)(H,32,43)(H,44,45)(H4,30,35,36,37,42);4,7,10,12,14,16,20-21,25,37-38H,1-3,5-6,8-9,11H2,(H2,27,29)(H4,28,30,32,33,39);4-5,8,10,13,17-18,22,34-35H,1-3,6-7,9H2,(H2,24,27)(H,26,33)(H4,25,28,30,31,36)/t13?,15?,16-,19?,20+,26-;11?,13?,14-,15?,18?,19+,25-;2*12?,14?,15-,18?,19+,25-;16-,20?,21+,25-;13-,17?,18+,22-/m111111/s1
InChIKeyMRHPMGOPRBUMSI-RMIIOVLSSA-N
XLogP-9.53
TPSA1689.11 Ų
H-Bond Donors45
H-Bond Acceptors94
Rotatable Bonds55
Heavy Atoms279
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004000.28
LogP ≤ 5-9.53
H-Bond Donors ≤ 545
H-Bond Acceptors ≤ 1094

Analyze 2-amino-5-[4-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]-4-oxobutyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidine-2,5-dicarboxylic acid;bis(1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid);N-[2-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)butanamide;methyl 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]-4-oxobutyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidine-2,5-dicarboxylic acid;bis(1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid);N-[2-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)butanamide;methyl 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylate?
The IUPAC name of 2-amino-5-[4-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]-4-oxobutyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidine-2,5-dicarboxylic acid;bis(1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid);N-[2-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)butanamide;methyl 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylate (CID 159648826) is 2-amino-5-[4-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]-4-oxobutyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidine-2,5-dicarboxylic acid;bis(1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid);N-[2-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)butanamide;methyl 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylate.
What is the SMILES notation for 2-amino-5-[4-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]-4-oxobutyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidine-2,5-dicarboxylic acid;bis(1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid);N-[2-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)butanamide;methyl 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylate?
The canonical SMILES for 2-amino-5-[4-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]-4-oxobutyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidine-2,5-dicarboxylic acid;bis(1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid);N-[2-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)butanamide;methyl 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylate is CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CC(C(=O)O)C(SC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O)CC1C(=O)O.CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(S(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O)CC1C(=O)O.CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(S(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O)CC1C(=O)O.COC(=O)C1CC(S(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O)CCN1CCNC(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1(C)C.Nc1nc2[nH]cc(CCCC(=O)N3CCC(SC[C@H]4O[C@@H](n5cnc6c(N)ccnc65)[C@@H](O)C4O)CC3)c2c(=O)[nH]1.Nc1nc2[nH]cc(CCCC(=O)NCCS(=O)(=O)C[C@H]3O[C@@H](n4cnc5c(N)ccnc54)[C@@H](O)C3O)c2c(=O)[nH]1.
What is the InChIKey of 2-amino-5-[4-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]-4-oxobutyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidine-2,5-dicarboxylic acid;bis(1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid);N-[2-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)butanamide;methyl 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylate?
The InChIKey is MRHPMGOPRBUMSI-RMIIOVLSSA-N. The full InChI is InChI=1S/C29H39N11O9S.C29H37N11O9S.2C28H37N11O9S.C26H33N9O5S.C23H29N9O7S/c1-29(2)21(35-18-22(38-29)36-28(31)37-24(18)43)25(44)33-7-9-39-8-5-13(10-15(39)27(45)48-3)50(46,47)11-16-19(41)20(42)26(49-16)40-12-34-17-14(30)4-6-32-23(17)40;1-29(2)20(35-17-21(38-29)36-28(31)37-23(17)43)24(44)33-5-6-39-8-11(26(45)46)15(7-13(39)27(47)48)50-9-14-18(41)19(42)25(49-14)40-10-34-16-12(30)3-4-32-22(16)40;2*1-28(2)20(34-17-21(37-28)35-27(30)36-23(17)42)24(43)32-6-8-38-7-4-12(9-14(38)26(44)45)49(46,47)10-15-18(40)19(41)25(48-15)39-11-33-16-13(29)3-5-31-22(16)39;27-15-4-7-29-23-19(15)31-12-35(23)25-21(38)20(37)16(40-25)11-41-14-5-8-34(9-6-14)17(36)3-1-2-13-10-30-22-18(13)24(39)33-26(28)32-22;24-12-4-5-27-20-16(12)29-10-32(20)22-18(35)17(34)13(39-22)9-40(37,38)7-6-26-14(33)3-1-2-11-8-28-19-15(11)21(36)31-23(25)30-19/h4,6,12-13,15-16,19-20,26,41-42H,5,7-11H2,1-3H3,(H2,30,32)(H,33,44)(H4,31,36,37,38,43);3-4,10-11,13-15,18-19,25,41-42H,5-9H2,1-2H3,(H2,30,32)(H,33,44)(H,45,46)(H,47,48)(H4,31,36,37,38,43);2*3,5,11-12,14-15,18-19,25,40-41H,4,6-10H2,1-2H3,(H2,29,31)(H,32,43)(H,44,45)(H4,30,35,36,37,42);4,7,10,12,14,16,20-21,25,37-38H,1-3,5-6,8-9,11H2,(H2,27,29)(H4,28,30,32,33,39);4-5,8,10,13,17-18,22,34-35H,1-3,6-7,9H2,(H2,24,27)(H,26,33)(H4,25,28,30,31,36)/t13?,15?,16-,19?,20+,26-;11?,13?,14-,15?,18?,19+,25-;2*12?,14?,15-,18?,19+,25-;16-,20?,21+,25-;13-,17?,18+,22-/m111111/s1.
What are the key properties of 2-amino-5-[4-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]-4-oxobutyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidine-2,5-dicarboxylic acid;bis(1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid);N-[2-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)butanamide;methyl 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylate?
2-amino-5-[4-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]-4-oxobutyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidine-2,5-dicarboxylic acid;bis(1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid);N-[2-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)butanamide;methyl 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylate has a molecular weight of 4000.28 g/mol, XLogP of -9.53, 55 rotatable bonds, 45 hydrogen bond donors, and 94 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidin-1-yl]-4-oxobutyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]piperidine-2,5-dicarboxylic acid;bis(1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylic acid);N-[2-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)butanamide;methyl 1-[2-[(2-amino-7,7-dimethyl-4-oxo-3,8-dihydropteridine-6-carbonyl)amino]ethyl]-4-[[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]piperidine-2-carboxylate is sourced from PubChem (CID 159648826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).