(2S,6R,11S)-2,11-bis(azanyl)-6-[[4-[(2-azanyl-5-methyl-4-oxidanylidene-1,6,7,8-tetrahydropteridin-6-yl)methylamino]phenyl]carbonyl-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-6-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]oxycarbonyl-7-(carboxymethyl)-5,8-bis(oxidanylidene)dodecanedioic acid

Systemtic Name: (2S,6R,11S)-2,11-bis(azanyl)-6-[[4-[(2-azanyl-5-methyl-4-oxidanylidene-1,6,7,8-tetrahydropteridin-6-yl)methylamino]phenyl]carbonyl-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-6-[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]oxycarbonyl-7-(carboxymethyl)-5,8-bis(oxidanylidene)dodecanedioic acid Openeye Name: (2S,6R,11S)-2,11-diamino-6-[[(4S)-4-amino-5-hydroxy-5-oxo-pentanoyl]-[4-[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-5-hydroxy-5-oxo-pentanoyl]oxycarbonyl-7-(carboxymethyl)-5,8-dioxo-dodecanedioic acid CAS Name: (2S,6R,11S)-2,11-diamino-6-[[(4S)-4-amino-5-hydroxy-1,5-dioxopentoxy]-oxomethyl]-6-[[(4S)-4-amino-5-hydroxy-1,5-dioxopentyl]-[[4-[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]phenyl]-oxomethyl]amino]-7-(carboxymethyl)-5,8-dioxododecanedioic acid IUPAC Name: (2S,6R,11S)-2,11-diamino-6-[[(4S)-4-amino-5-hydroxy-5-oxopentanoyl]-[4-[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-5-hydroxy-5-oxopentanoyl]oxycarbonyl-7-(carboxymethyl)-5,8-dioxododecanedioic acid Traditional Name: (2S,6R,11S)-2,11-diamino-6-[[(4S)-4-amino-5-hydroxy-5-keto-pentanoyl]-[4-[(2-amino-4-keto-5-methyl-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-5-hydroxy-5-keto-pentanoyl]oxycarbonyl-7-(carboxymethyl)-5,8-diketo-dodecanedioic acid Formula: C40H53N11O18 MolecularWeight: 975.91172

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)N(C(=O)CCC(C(=O)O)N)C(C(CC(=O)O)C(=O)CCC(C(=O)O)N)(C(=O)CCC(C(=O)O)N)C(=O)OC(=O)CCC(C(=O)O)N

Isomeric SMILES

CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)N(C(=O)CC[C@@H](C(=O)O)N)[C@](C(CC(=O)O)C(=O)CC[C@@H](C(=O)O)N)(C(=O)CC[C@@H](C(=O)O)N)C(=O)OC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C40H53N11O18/c1-50-19(16-47-31-30(50)32(58)49-39(45)48-31)15-46-18-4-2-17(3-5-18)33(59)51(27(54)12-8-23(43)36(64)65)40(26(53)11-7-22(42)35(62)63,38(68)69-29(57)13-9-24(44)37(66)67)20(14-28(55)56)25(52)10-6-21(41)34(60)61/h2-5,19-24,46H,6-16,41-44H2,1H3,(H,55,56)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H4,45,47,48,49,58)/t19?,20?,21-,22-,23-,24-,40+/m0/s1