0Y2

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Summary

Name:5'-{[(3S)-3-amino-3-carboxypropyl][2-(1-benzothiophen-3-yl)ethyl]amino}-5'-deoxyadenosine
Formula:C24 H29 N7 O5 S
Formal charge:0
Molecular weight:527.596 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015'-{[(3S)-3-amino-3-carboxypropyl][2-(1-benzothiophen-3-yl)ethyl]amino}-5'-deoxyadenosine
OpenEye OEToolkits1.7.6(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-(1-benzothiophen-3-yl)ethyl]amino]-2-azanyl-butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(N)CCN(CC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CCc4c5ccccc5sc4
InChIInChI1.03InChI=1S/C24H29N7O5S/c25-15(24(34)35)6-8-30(7-5-13-10-37-17-4-2-1-3-14(13)17)9-16-19(32)20(33)23(36-16)31-12-29-18-21(26)27-11-28-22(18)31/h1-4,10-12,15-16,19-20,23,32-33H,5-9,25H2,(H,34,35)(H2,26,27,28)/t15-,16+,19+,20+,23+/m0/s1
InChIKeyInChI1.03FSMQALLDUCWVDV-PISIQOCNSA-N
SMILES_CANONICALCACTVS3.370N[C@@H](CCN(CCc1csc2ccccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O
SMILESCACTVS3.370N[CH](CCN(CCc1csc2ccccc12)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc2c(c1)c(cs2)CCN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)c(cs2)CCN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O