2'-Deoxyinosine
Thuốc Gốc
Small Molecule
CAS: 890-38-0
CTHH: C10H14N4O10P2
PTK: 412.1865
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C10H14N4O10P2
Phân tử khối
412.1865
Monoisotopic mass
412.018515712
InChI
InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChI Key
InChIKey=BKUSIKGSPSFQAC-RRKCRQDMSA-N
IUPAC Name
{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid
Traditional IUPAC Name
{hydroxy[(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphoryl}oxyphosphonic acid
SMILES
O[C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)OP(O)(O)=O)N1C=NC2=C1NC=NC2=O
Độ tan chảy
> 250 dec °C
Độ hòa tan
3.62e+00 g/l
logP
-1.71
logS
-2.1
pKa (strongest acidic)
1.73
pKa (Strongest Basic)
2.67
PSA
202.03 Å2
Refractivity
81.13 m3·mol-1
Polarizability
33.01 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
11
H Bond Donor Count
5
Physiological Charge
-3
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
KEGG Compound
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