7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin
Các tên gọi khác (2) :
- 2-amino-6-hydroxymethyl-7-methyl-7-phenethyl-7,8-dihydro-3h-pteridin-4-one
- Analogue of Pterin Substrate
Thuốc Gốc
Small Molecule
CTHH: C16H19N5O2
PTK: 313.3544
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
313.3544
Monoisotopic mass
313.153874877
InChI
InChI=1S/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1
InChI Key
InChIKey=XMFJTCGUDFSWSW-INIZCTEOSA-N
IUPAC Name
(7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-3,4,7,8-tetrahydropteridin-4-one
Traditional IUPAC Name
(7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-3,8-dihydropteridin-4-one
SMILES
C[C@@]1(CCC2=CC=CC=C2)NC2=C(N=C1CO)C(=O)NC(N)=N2
Độ hòa tan
1.76e-01 g/l
logP
1.22
logS
-3.2
pKa (strongest acidic)
10.92
pKa (Strongest Basic)
3.65
PSA
112.1 Å2
Refractivity
96.28 m3·mol-1
Polarizability
32.9 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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