0Y2
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 |
Formula weight: | 527.596 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 5'-{[(3S)-3-amino-3-carboxypropyl][2-(1-benzothiophen-3-yl)ethyl]amino}-5'-deoxyadenosine |
OpenEye OEToolkits | 1.7.6 | (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
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCN(CC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CCc4c5ccccc5sc4 |
InChI | InChI | 1.03 | InChI=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 |
InChIKey | InChI | 1.03 | FSMQALLDUCWVDV-PISIQOCNSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CCN(CCc1csc2ccccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O |
SMILES | CACTVS | 3.370 | N[CH](CCN(CCc1csc2ccccc12)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(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 |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)c(cs2)CCN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O |