4'-Deaza-1'-Aza-2'-Deoxy-1'-(9-Methylene)-Immucillin-H, (3r,4r)-N-[9-Deazahypoxanthin-9-Yl)Methyl]-4
Thuốc Gốc
Small Molecule
CTHH: C12H18N4O3
PTK: 266.2963
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H18N4O3
Phân tử khối
266.2963
Monoisotopic mass
266.137890462
InChI
InChI=1S/C12H18N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-11,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+,10+,11-/m1/s1
InChI Key
InChIKey=WFVGWLHAOKEIOJ-VPOLOUISSA-N
IUPAC Name
(4aR,7aS)-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3H,4H,4aH,5H,7aH-pyrrolo[3,2-d]pyrimidin-4-one
Traditional IUPAC Name
(4aR,7aS)-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3H,4aH,5H,7aH-pyrrolo[3,2-d]pyrimidin-4-one
SMILES
OC[C@H]1CN(CC2=CN[C@@H]3[C@H]2N=CNC3=O)C[C@@H]1O
Độ hòa tan
4.78e+00 g/l
logP
-2.9
logS
-1.8
pKa (strongest acidic)
13.06
pKa (Strongest Basic)
8.24
PSA
97.19 Å2
Refractivity
67.58 m3·mol-1
Polarizability
26.59 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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