8-Bromoadenosine-5'-Diphosphate
Thuốc Gốc
Small Molecule
CTHH: C10H14BrN5O10P2
PTK: 506.097
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C10H14BrN5O10P2
Phân tử khối
506.097
Monoisotopic mass
504.939927364
InChI
InChI=1S/C10H14BrN5O10P2/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t3-,5-,6+,9+/m0/s1
InChI Key
InChIKey=KVVVTFSHHQCHNZ-BZKDHIKHSA-N
IUPAC Name
[({[(2S,3R,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Traditional IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
SMILES
NC1=NC=NC2=C1N=C(Br)N2[C@@H]1O[C@@H](CO[P@](O)(=O)OP(O)(O)=O)[C@H](O)[C@H]1O
Độ hòa tan
2.76e+00 g/l
logP
-3.7
logS
-2.3
pKa (strongest acidic)
1.77
pKa (Strongest Basic)
4.07
PSA
232.6 Å2
Refractivity
92.57 m3·mol-1
Polarizability
37.46 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
12
H Bond Donor Count
6
Physiological Charge
-2
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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