(2S)-2-[[(4S)-4-[[4-[(2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-methanoyl-amino]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid hydrate

Systemtic Name: (2S)-2-[[(4S)-4-[[4-[(2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-methanoyl-amino]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid hydrate Openeye Name: (2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-formyl-amino]benzoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]pentanedioic acid hydrate CAS Name: (2S)-2-[[(4S)-4-[[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-formylamino]phenyl]-oxomethyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]pentanedioic acid hydrate IUPAC Name: (2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]pentanedioic acid hydrate Traditional Name: (2S)-2-[[(4S)-4-[[4-[(2-amino-4-keto-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-formyl-amino]benzoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]glutaric acid hydrate Formula: C25H32N8O11 MolecularWeight: 620.56858

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Descriptors Computed from Structure

Canonical SMILES:

C1C(NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.O

Isomeric SMILES

C1C(NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.O

InChI

InChI=1S/C25H30N8O10.H2O/c26-25-31-20-19(22(39)32-25)28-13(9-27-20)10-33(11-34)14-3-1-12(2-4-14)21(38)30-16(24(42)43)5-7-17(35)29-15(23(40)41)6-8-18(36)37;/h1-4,11,13,15-16,28H,5-10H2,(H,29,35)(H,30,38)(H,36,37)(H,40,41)(H,42,43)(H4,26,27,31,32,39);1H2/t13?,15-,16-;/m0./s1