(3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-O
Thuốc Gốc
Small Molecule
CTHH: C13H19N5OS
PTK: 293.388
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
293.388
Monoisotopic mass
293.131030945
InChI
InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
InChI Key
InChIKey=NTHMDFGHOCNNOE-ZJUUUORDSA-N
IUPAC Name
(3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol
Traditional IUPAC Name
(3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol
SMILES
[H][C@]1(O)CN(CC2=CNC3=C(N)N=CN=C23)C[C@]1([H])CSC
Độ hòa tan
9.96e-01 g/l
logP
0.44
logS
-2.5
pKa (strongest acidic)
13.47
pKa (Strongest Basic)
8.71
PSA
91.06 Å2
Refractivity
82.52 m3·mol-1
Polarizability
31.34 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
1
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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