6-[[(4S)-4-[[4-[2-[2,4-bis(azanyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]naphthalene-1-carboxylic acid

Systemtic Name: 6-[[(4S)-4-[[4-[2-[2,4-bis(azanyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]naphthalene-1-carboxylic acid Openeye Name: 6-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]naphthalene-1-carboxylic acid CAS Name: 6-[[(4S)-4-[[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-oxomethyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1-naphthalenecarboxylic acid IUPAC Name: 6-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]naphthalene-1-carboxylic acid Traditional Name: 6-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-1-naphthoic acid Formula: C31H29N7O6 MolecularWeight: 595.60526

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=CC(=C2)NC(=O)CCC(C(=O)O)NC(=O)C3=CC=C(C=C3)CCC4=CNC5=C4C(=NC(=N5)N)N)C(=C1)C(=O)O

Isomeric SMILES

C1=CC2=C(C=CC(=C2)NC(=O)CC[C@@H](C(=O)O)NC(=O)C3=CC=C(C=C3)CCC4=CNC5=C4C(=NC(=N5)N)N)C(=C1)C(=O)O

InChI

InChI=1S/C31H29N7O6/c32-26-25-19(15-34-27(25)38-31(33)37-26)9-6-16-4-7-17(8-5-16)28(40)36-23(30(43)44)12-13-24(39)35-20-10-11-21-18(14-20)2-1-3-22(21)29(41)42/h1-5,7-8,10-11,14-15,23H,6,9,12-13H2,(H,35,39)(H,36,40)(H,41,42)(H,43,44)(H5,32,33,34,37,38)/t23-/m0/s1