2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]-5-(2-decoxy-3-dodecylsulfanyl-propoxy)-5-oxidanylidene-pentanoic acid

Systemtic Name: 2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]-5-(2-decoxy-3-dodecylsulfanyl-propoxy)-5-oxidanylidene-pentanoic acid Openeye Name: 5-(2-decoxy-3-dodecylsulfanyl-propoxy)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-oxo-pentanoic acid CAS Name: 5-[2-decoxy-3-(dodecylthio)propoxy]-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]-5-oxopentanoic acid IUPAC Name: 5-(2-decoxy-3-dodecylsulfanylpropoxy)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid Traditional Name: 5-[2-decoxy-3-(laurylthio)propoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-keto-valeric acid Formula: C45H72N8O6S MolecularWeight: 853.16818

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCSCC(COC(=O)CCC(C(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N)OCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCSCC(COC(=O)CCC(C(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N)OCCCCCCCCCC

InChI

InChI=1S/C45H72N8O6S/c1-4-6-8-10-12-14-15-17-19-21-29-60-33-37(58-28-20-18-16-13-11-9-7-5-2)32-59-39(54)27-26-38(44(56)57)50-43(55)34-22-24-36(25-23-34)53(3)31-35-30-48-42-40(49-35)41(46)51-45(47)52-42/h22-25,30,37-38H,4-21,26-29,31-33H2,1-3H3,(H,50,55)(H,56,57)(H4,46,47,48,51,52)