4-{[(2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}-N-(1,3-dicobaltiopropyl)benzamide

• ChemBase ID: 105601
• Molecular Formular: C18H21Co2N7O3
• Molecular Mass: 501.27084
• Monoisotopic Mass: 501.03697757
• SMILES: Nc1nc(=O)c2c(NCC(CNc3ccc(cc3)C(=O)NC([Co])CC[Co])N2C=O)[nH]1
• Canonical SMILES: [Co]CCC(NC(=O)c1ccc(cc1)NCC1CNc2c(N1C=O)c(=O)nc([nH]2)N)[Co]
• InChI: InChI=1S/C18H21N7O3.2Co/c1-2-7-20-16(27)11-3-5-12(6-4-11)21-8-13-9-22-15-14(25(13)10-26)17(28)24-18(19)23-15;;/h3-7,10,13,21H,1-2,8-9H2,(H,20,27)(H4,19,22,23,24,28)
• InChIKey: KNZPKOLWGQSZIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}-N-(1,3-dicobaltiopropyl)benzamide
• IUPAC Traditional name: 4-{[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-dicobaltiopropyl)benzamide
• Synonyms: N^5-Formyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid; Citrovorum factor; Leucovorin; FOLINIC ACID CALCIUM SALT PENTAHYDRATE

Database IDs

• CAS Number: 1492-18-8
• EC Number: 216-082-8
• PubChem SID: 162094206
• PubChem CID: 44134723

CALCULATED PROPERTIES

• Acid pKa: 9.331262
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.5515122
• LogD (pH = 7.4): -1.5287037
• Log P: -1.5217
• Molar Refractivity: 111.7329 cm^3
• Polarizability: 44.04402 Å^3
• Polar Surface Area: 140.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 240-250°C

Safety Information

• Storage Condition: Room Temperature (15-30°C); Room Temperature (15-30°C), Protect from light
• RTECS: MA0600500
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02191504

Crystalline
Pentahydrate

MP Biomedicals - 02194666

(N^5 -Formyl-5,6,7,8- tetrahydropteroyl-_L -glutamic acid; Citrovorum factor; Leucovorin) Cell Culture Reagent Calcium Salt Pentahydrate