(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid dihydrate

• ChemBase ID: 135486
• Molecular Formular: C19H23N7O8
• Molecular Mass: 477.42802
• Monoisotopic Mass: 477.16081073
• SMILES: c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc1cnc2c(n1)c(=O)nc([nH]2)N.O.O
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N.O.O
• InChI: InChI=1S/C19H19N7O6.2H2O/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;;/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);2*1H2/t12-;;/m0../s1
• InChIKey: ODYNNYOEHBJUQP-LTCKWSDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid dihydrate
• IUPAC Traditional name: folate dihydrate
• Synonyms: PGA; Pteroylglutamic acid; Folic acid dihydrate; 蝶酰谷氨酸; 叶酸 二水合物

Database IDs

• CAS Number: 75708-92-8
• EC Number: 200-419-0
• MDL Number: MFCD00150769
• PubChem SID: 24854122; 162229760
• PubChem CID: 16211651

CALCULATED PROPERTIES

• Acid pKa: 3.3738735
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -3.942576
• LogD (pH = 7.4): -7.12074
• Log P: -0.68225247
• Molar Refractivity: 111.0112 cm^3
• Polarizability: 40.461403 Å^3
• Polar Surface Area: 208.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +18°, c = 0.5 in 0.1 M NaOH

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H19N7O6 · 2H2O