[(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-4-oxidanylidene-3-[(2-phenyl-6-pyrazol-1-yl-pyrimidin-4-yl)carbonylamino]butyl]phosphonic acid

Systemtic Name: [(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-4-oxidanylidene-3-[(2-phenyl-6-pyrazol-1-yl-pyrimidin-4-yl)carbonylamino]butyl]phosphonic acid Openeye Name: [(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrazol-1-yl-pyrimidine-4-carbonyl)amino]butyl]phosphonic acid CAS Name: [(3S)-4-[4-[butoxy(oxo)methyl]-1-piperazinyl]-4-oxo-3-[[oxo-[2-phenyl-6-(1-pyrazolyl)-4-pyrimidinyl]methyl]amino]butyl]phosphonic acid IUPAC Name: [(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]butyl]phosphonic acid Traditional Name: [(3S)-4-(4-butoxycarbonylpiperazino)-4-keto-3-[(2-phenyl-6-pyrazol-1-yl-pyrimidine-4-carbonyl)amino]butyl]phosphonic acid Formula: C27H34N7O7P MolecularWeight: 599.575321

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)N1CCN(CC1)C(=O)C(CCP(=O)(O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4C=CC=N4

Isomeric SMILES

CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCP(=O)(O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4C=CC=N4

InChI

InChI=1S/C27H34N7O7P/c1-2-3-17-41-27(37)33-15-13-32(14-16-33)26(36)21(10-18-42(38,39)40)30-25(35)22-19-23(34-12-7-11-28-34)31-24(29-22)20-8-5-4-6-9-20/h4-9,11-12,19,21H,2-3,10,13-18H2,1H3,(H,30,35)(H2,38,39,40)/t21-/m0/s1