5-bromo-cytidinemonophosphate
Các tên gọi khác (2) :
- CB2
- Phosphoric Acid Mono-[5-(4-Amino-5-Bromo-2-Oxo-2H-Pyrimidin-1-Yl)-3,4-Dihydroxy-Tetrahydro-Furan-2-Ylmethyl] Ester
Thuốc Gốc
Small Molecule
CTHH: C9H13BrN3O8P
PTK: 402.093
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C9H13BrN3O8P
Phân tử khối
402.093
Monoisotopic mass
400.962363566
InChI
InChI=1S/C9H13BrN3O8P/c10-3-1-13(9(16)12-7(3)11)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14-15H,2H2,(H2,11,12,16)(H2,17,18,19)/t4-,5-,6+,8-/m1/s1
InChI Key
InChIKey=KOHPTSGPCYTYFB-MNCSTQPFSA-N
IUPAC Name
{[(2R,3S,4S,5R)-5-(4-amino-5-bromo-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
Traditional IUPAC Name
[(2R,3S,4S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid
SMILES
NC1=NC(=O)N(C=C1Br)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O
Độ hòa tan
1.27e+01 g/l
logP
-2.1
logS
-1.5
pKa (strongest acidic)
1.23
pKa (Strongest Basic)
-3.3
PSA
175.14 Å2
Refractivity
73.03 m3·mol-1
Polarizability
30.14 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
9
H Bond Donor Count
5
Physiological Charge
-2
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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