(2S,7R,11S)-2,11-Diamino-6-[(4S)-4-Amino-5-Hydroxy-5-Oxopentanoyl]-7-[[(4S)-4-Amino-5-Hydroxy-5-Oxopentanoyl]-[4-[(2-Amino-4-Oxo-1H-Pteridin-6-Yl)Methylamino]Benzoyl]Amino]-7-[(4S)-4-Amino-5-Hydroxy-5-Oxopentanoyl]Oxycarbonyl-6-(Carboxymethyl)-5,8-Dioxododecanedioic Acid
[CAS# 35409-55-3]

Identification

• Name: (2S,7R,11S)-2,11-Diamino-6-[(4S)-4-Amino-5-Hydroxy-5-Oxopentanoyl]-7-[[(4S)-4-Amino-5-Hydroxy-5-Oxopentanoyl]-[4-[(2-Amino-4-Oxo-1H-Pteridin-6-Yl)Methylamino]Benzoyl]Amino]-7-[(4S)-4-Amino-5-Hydroxy-5-Oxopentanoyl]Oxycarbonyl-6-(Carboxymethyl)-5,8-Dioxododecanedioic Acid
• Synonyms: (2S,7R,11S)-2,11-Diamino-6-[(4S)-4-Amino-5-Hydroxy-5-Oxo-Pentanoyl]-7-[[(4S)-4-Amino-5-Hydroxy-5-Oxo-Pentanoyl]-[4-[(2-Amino-4-Oxo-1H-Pteridin-6-Yl)Methylamino]Benzoyl]Amino]-7-[(4S)-4-Amino-5-Hydroxy-5-Oxo-Pentanoyl]Oxycarbonyl-6-(Carboxymethyl)-5,8-Dioxo-Dodecanedioic Acid; (2S,6R,11S)-2,11-Diamino-6-[[(4S)-4-Amino-5-Hydroxy-1,5-Dioxopentoxy]-Oxomethyl]-7-[(4S)-4-Amino-5-Hydroxy-1,5-Dioxopentyl]-6-[[(4S)-4-Amino-5-Hydroxy-1,5-Dioxopentyl]-[[4-[(2-Amino-4-Oxo-1H-Pteridin-6-Yl)Methylamino]Phenyl]-Oxomethyl]Amino]-7-(Carboxymethyl)-5,8-Dioxododecanedioic Acid; (2S,7R,11S)-2,11-Diamino-6-[(4S)-4-Amino-5-Hydroxy-5-Keto-Pentanoyl]-7-[[(4S)-4-Amino-5-Hydroxy-5-Keto-Pentanoyl]-[4-[(2-Amino-4-Keto-1H-Pteridin-6-Yl)Methylamino]Benzoyl]Amino]-7-[(4S)-4-Amino-5-Hydroxy-5-Keto-Pentanoyl]Oxycarbonyl-6-(Carboxymethyl)-5,8-Diketo-Dodecanedioic Acid
• Molecular Formula: C₄₄H₅₄N₁₂O₂₁
• Molecular Weight: 1086.98
• CAS Registry Number: 35409-55-3
• SMILES: [C@@](C(=O)OC(CC[C@@H](C(=O)O)N)=O)(N(C(C1=CC=C(C=C1)NCC3=NC2=C(NC(=NC2=O)N)N=C3)=O)C(CC[C@@H](C(=O)O)N)=O)(C(CC(=O)O)(C(CC[C@@H](C(=O)O)N)=O)C(CC[C@@H](C(=O)O)N)=O)C(CC[C@@H](C(=O)O)N)=O
• InChI: 1S/C44H54N12O21/c45-21(36(66)67)5-10-26(57)43(15-30(61)62,27(58)11-6-22(46)37(68)69)44(28(59)12-7-23(47)38(70)71,41(76)77-31(63)14-9-25(49)40(74)75)56(29(60)13-8-24(48)39(72)73)35(65)18-1-3-19(4-2-18)51-16-20-17-52-33-32(53-20)34(64)55-42(50)54-33/h1-4,17,21-25,51H,5-16,45-49H2,(H,61,62)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H3,50,52,54,55,64)/t21-,22-,23-,24-,25-,44+/m0/s1
• InChIKey: FWAQAOUHULVCBP-HCVVFSGQSA-N

Properties

• Density: 1.728g/cm³ (Cal.)
• Boiling point: 1450.343°C at 760 mmHg (Cal.)
• Flash point: 830.938°C (Cal.)