3-{2,6,8-Trioxo-9-[(2s,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl
Thuốc Gốc
Small Molecule
CTHH: C13H21N4O11P
PTK: 440.2998
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C13H21N4O11P
Phân tử khối
440.2998
Monoisotopic mass
440.094444046
InChI
InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9+/m0/s1
InChI Key
InChIKey=KPHFGOGGKPGLTM-LKEWCRSYSA-N
IUPAC Name
(3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}propoxy)phosphonic acid
Traditional IUPAC Name
3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-dihydropurin-7-yl}propoxyphosphonic acid
SMILES
OC[C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)N(CCCOP(O)(O)=O)C2=C1NC(=O)NC2=O
Độ hòa tan
4.20e+00 g/l
logP
-4.4
logS
-2
pKa (strongest acidic)
1.76
pKa (Strongest Basic)
-3
PSA
229.43 Å2
Refractivity
101.63 m3·mol-1
Polarizability
38.94 Å3
Rotatable Bond Count
10
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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