2-[[(5S)-5-[[4-[3-[2,4-bis(azanyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]phenyl]carbonylamino]-6-oxidanyl-6-oxidanylidene-hexyl]carbamoyl]benzoic acid

Systemtic Name: 2-[[(5S)-5-[[4-[3-[2,4-bis(azanyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]phenyl]carbonylamino]-6-oxidanyl-6-oxidanylidene-hexyl]carbamoyl]benzoic acid Openeye Name: 2-[[(5S)-5-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-6-hydroxy-6-oxo-hexyl]carbamoyl]benzoic acid CAS Name: 2-[[[(5S)-5-[[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]phenyl]-oxomethyl]amino]-6-hydroxy-6-oxohexyl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[(5S)-5-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-6-hydroxy-6-oxohexyl]carbamoyl]benzoic acid Traditional Name: 2-[[(5S)-5-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-6-hydroxy-6-keto-hexyl]carbamoyl]benzoic acid Formula: C30H33N7O6 MolecularWeight: 587.62632

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)NCCCCC(C(=O)O)NC(=O)C2=CC=C(C=C2)CCCC3=CNC4=C3C(=NC(=N4)N)N)C(=O)O

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)C2=CC=C(C=C2)CCCC3=CNC4=C3C(=NC(=N4)N)N)C(=O)O

InChI

InChI=1S/C30H33N7O6/c31-24-23-19(16-34-25(23)37-30(32)36-24)7-5-6-17-11-13-18(14-12-17)26(38)35-22(29(42)43)10-3-4-15-33-27(39)20-8-1-2-9-21(20)28(40)41/h1-2,8-9,11-14,16,22H,3-7,10,15H2,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H5,31,32,34,36,37)/t22-/m0/s1