2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
Thuốc Gốc
Small Molecule
CTHH: C16H26N5O7PS
PTK: 463.446
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H26N5O7PS
Phân tử khối
463.446
Monoisotopic mass
463.129055413
InChI
InChI=1S/C16H26N5O7PS/c1-8(2)4-5-17-13-10-14(20-16(19-13)30-3)21(7-18-10)15-12(23)11(22)9(28-15)6-27-29(24,25)26/h7-9,11-12,15,22-23H,4-6H2,1-3H3,(H,17,19,20)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1
InChI Key
InChIKey=LCHGAOHLDYRACA-SDBHATRESA-N
IUPAC Name
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbutyl)amino]-2-(methylsulfanyl)-9H-purin-9-yl}oxolan-2-yl]methoxy}phosphonic acid
Traditional IUPAC Name
[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbutyl)amino]-2-(methylsulfanyl)purin-9-yl}oxolan-2-yl]methoxyphosphonic acid
SMILES
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2N=C(SC)N=C3NCCC(C)C)[C@]([H])(O)[C@]1([H])O
Độ hòa tan
1.71e+00 g/l
logP
-1.2
logS
-2.4
pKa (strongest acidic)
1.23
pKa (Strongest Basic)
3.99
PSA
172.08 Å2
Refractivity
110.69 m3·mol-1
Polarizability
45.75 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
10
H Bond Donor Count
5
Physiological Charge
-2
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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