Triglu-5-Formyl-Tetrahydrofolate
Thuốc Gốc
Small Molecule
CTHH: C30H37N9O13
PTK: 731.6673
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C30H37N9O13
Phân tử khối
731.6673
Monoisotopic mass
731.251082315
InChI
InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/t16-,17+,18-,19-/m1/s1
InChI Key
InChIKey=ZLOMJLIQXBKNHU-FCGDIQPGSA-N
IUPAC Name
(2R)-2-[(4S)-4-[(4R)-4-{[4-({[(6R)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid
Traditional IUPAC Name
(2R)-2-[(4S)-4-[(4R)-4-{[4-({[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid
SMILES
NC1=NC2=C(N(C=O)[C@H](CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1
Độ hòa tan
3.68e-01 g/l
logP
-5.6
logS
-3.3
pKa (strongest acidic)
2.34
pKa (Strongest Basic)
4.44
PSA
348.35 Å2
Refractivity
182.84 m3·mol-1
Polarizability
70.48 Å3
Rotatable Bond Count
19
H Bond Acceptor Count
17
H Bond Donor Count
11
Physiological Charge
-4
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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