2-[[2-[4-[[(2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]butanoyloxy]-3-octadecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

Systemtic Name: 2-[[2-[4-[[(2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]butanoyloxy]-3-octadecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium Openeye Name: 2-[[2-[4-[[(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]butanoyloxy]-3-octadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium CAS Name: 2-[[2-[4-[[(2S)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1-oxobutoxy]-3-(1-oxooctadecoxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylammonium IUPAC Name: 2-[[2-[4-[[(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]butanoyloxy]-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium Traditional Name: 2-[[2-[4-[[(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]butanoyloxy]-3-stearoyloxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium Formula: C50H82N10O12P+ MolecularWeight: 1046.219641

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCNC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCNC(=O)[C@H](CCC(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C50H81N10O12P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-43(63)69-35-40(36-71-73(67,68)70-32-31-60(3,4)5)72-44(64)23-21-30-53-49(66)41(28-29-42(61)62)56-48(65)37-24-26-39(27-25-37)59(2)34-38-33-54-47-45(55-38)46(51)57-50(52)58-47/h24-27,33,40-41H,6-23,28-32,34-36H2,1-5H3,(H7-,51,52,53,54,56,57,58,61,62,65,66,67,68)/p+1/t40?,41-/m0/s1