2-Ribofuranosyl-3-Iodo-2,3-Dihydro-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine
Thuốc Gốc
Small Molecule
CTHH: C10H14IN5O4
PTK: 395.1537
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
395.1537
Monoisotopic mass
395.009047381
InChI
InChI=1S/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6+,7+,10+/m0/s1
InChI Key
InChIKey=IPMOTTQXPAXTMS-MOQPINPBSA-N
IUPAC Name
(2R,3R,4R,5S)-2-[(3S)-4-amino-3-iodo-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Traditional IUPAC Name
(2R,3R,4R,5S)-2-[(3S)-4-amino-3-iodo-2H,3H-pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILES
NC1=NC=NC2=C1[C@H](I)NN2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
Độ hòa tan
4.86e+00 g/l
logP
-0.64
logS
-1.9
pKa (strongest acidic)
12.54
pKa (Strongest Basic)
7.83
PSA
136.99 Å2
Refractivity
98.65 m3·mol-1
Polarizability
30.52 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
9
H Bond Donor Count
5
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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