(2S)-2-[[(E)-3-[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enoyl]amino]butanedioic acid

Systemtic Name: (2S)-2-[[(E)-3-[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enoyl]amino]butanedioic acid Openeye Name: (2S)-2-[[(E)-3-[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanyl-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]prop-2-enoyl]amino]butanedioic acid CAS Name: (2S)-2-[[(E)-3-[(2R,3S,4R,5R)-5-[6-(butylamino)-2-(propylthio)-9-purinyl]-3,4-dihydroxy-2-oxolanyl]-1-oxoprop-2-enyl]amino]butanedioic acid IUPAC Name: (2S)-2-[[(E)-3-[(2R,3S,4R,5R)-5-[6-(butylamino)-2-propylsulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]prop-2-enoyl]amino]butanedioic acid Traditional Name: (2S)-2-[[(E)-3-[(2R,3S,4R,5R)-5-[6-(butylamino)-2-(propylthio)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]acryloyl]amino]succinic acid Formula: C23H32N6O8S MolecularWeight: 552.60058

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1=NC(=NC2=C1N=CN2C3C(C(C(O3)C=CC(=O)NC(CC(=O)O)C(=O)O)O)O)SCCC

Isomeric SMILES

CCCCNC1=NC(=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)O)O)SCCC

InChI

InChI=1S/C23H32N6O8S/c1-3-5-8-24-19-16-20(28-23(27-19)38-9-4-2)29(11-25-16)21-18(34)17(33)13(37-21)6-7-14(30)26-12(22(35)36)10-15(31)32/h6-7,11-13,17-18,21,33-34H,3-5,8-10H2,1-2H3,(H,26,30)(H,31,32)(H,35,36)(H,24,27,28)/b7-6+/t12-,13+,17+,18+,21+/m0/s1