4-{2,6,8-Trioxo-9-[(2s,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl
Thuốc Gốc
Small Molecule
CTHH: C14H23N4O11P
PTK: 454.3264
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C14H23N4O11P
Phân tử khối
454.3264
Monoisotopic mass
454.11009411
InChI
InChI=1S/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8+,10+/m0/s1
InChI Key
InChIKey=VBXZSBKAJFXURR-QXFUBDJGSA-N
IUPAC Name
(4-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}butoxy)phosphonic acid
Traditional IUPAC Name
4-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-dihydropurin-7-yl}butoxyphosphonic acid
SMILES
OC[C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)N(CCCCOP(O)(O)=O)C2=C1NC(=O)NC2=O
Độ hòa tan
3.41e+00 g/l
logP
-3.9
logS
-2.1
pKa (strongest acidic)
1.81
pKa (Strongest Basic)
-3
PSA
229.43 Å2
Refractivity
106.28 m3·mol-1
Polarizability
41.03 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
10
H Bond Donor Count
8
Physiological Charge
-2
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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