S-[(E)-2-[2-(4-azanyl-2-methyl-pyrimidin-5-yl)ethanoylamino]-5-phosphonooxy-pent-2-en-3-yl] benzenecarbothioate

Systemtic Name: S-[(E)-2-[2-(4-azanyl-2-methyl-pyrimidin-5-yl)ethanoylamino]-5-phosphonooxy-pent-2-en-3-yl] benzenecarbothioate Openeye Name: S-[(E)-2-[[2-(4-amino-2-methyl-pyrimidin-5-yl)acetyl]amino]-1-(2-phosphonooxyethyl)prop-1-enyl] benzenecarbothioate CAS Name: benzenecarbothioic acid S-[(E)-2-[[2-(4-amino-2-methyl-5-pyrimidinyl)-1-oxoethyl]amino]-5-phosphonooxypent-2-en-3-yl] ester IUPAC Name: S-[(E)-2-[[2-(4-amino-2-methylpyrimidin-5-yl)acetyl]amino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate Traditional Name: thiobenzoic acid S-[(E)-2-[[2-(4-amino-2-methyl-pyrimidin-5-yl)acetyl]amino]-1-(2-phosphonooxyethyl)prop-1-enyl] ester Formula: C19H23N4O6PS MolecularWeight: 466.447881

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=C(C(=N1)N)CC(=O)NC(=C(CCOP(=O)(O)O)SC(=O)C2=CC=CC=C2)C

Isomeric SMILES

CC1=NC=C(C(=N1)N)CC(=O)N/C(=C(\CCOP(=O)(O)O)/SC(=O)C2=CC=CC=C2)/C

InChI

InChI=1S/C19H23N4O6PS/c1-12(22-17(24)10-15-11-21-13(2)23-18(15)20)16(8-9-29-30(26,27)28)31-19(25)14-6-4-3-5-7-14/h3-7,11H,8-10H2,1-2H3,(H,22,24)(H2,20,21,23)(H2,26,27,28)/b16-12+