Tìm theo
5-Hydroxymethylene-6-Hydrofolic Acid
Thuốc Gốc
Small Molecule
CTHH: C20H23N7O7
PTK: 473.4393
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H23N7O7
Phân tử khối
473.4393
Monoisotopic mass
473.165896125
InChI
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m1/s1
InChI Key
InChIKey=IIEPLRAFVCMHQF-CHWSQXEVSA-N
IUPAC Name
(2R)-2-{[4-({[(6R)-2-amino-5-(hydroxymethyl)-4-oxo-1,4,5,6-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid
Traditional IUPAC Name
(2R)-2-{[4-({[(6R)-2-amino-5-(hydroxymethyl)-4-oxo-1,6-dihydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid
SMILES
NC1=NC(=O)C2=C(N1)N=C[C@@H](CNC1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O)N2CO
Độ hòa tan
2.08e-01 g/l
logP
-4
logS
-3.4
pKa (strongest acidic)
3.38
pKa (Strongest Basic)
5.22
PSA
219.04 Å2
Refractivity
127.25 m3·mol-1
Polarizability
45.8 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
13
H Bond Donor Count
7
Physiological Charge
-2
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02800
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936496
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505894
ChemSpider
http://www.chemspider.com/Chemical-Structure.2618978.html
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