Tìm theo
Adenylosuccinic Acid
Các tên gọi khác (4 ) :
  • Aspartyl adenylate
  • N-[9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-6-yl]aspartic acid
  • N(6)-(1,2-dicarboxyethyl)-AMP
  • N(6)-(1,2-dicarboxyethyl)AMP
Thuốc Gốc
Small Molecule
CAS: 19046-78-7
CTHH: C14H18N5O11P
PTK: 463.2934
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C14H18N5O11P
Phân tử khối
463.2934
Monoisotopic mass
463.074042955
InChI
InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1
InChI Key
InChIKey=OFBHPPMPBOJXRT-VWJPMABRSA-N
IUPAC Name
(2S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid
Traditional IUPAC Name
adenylosuccinic acid
SMILES
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C(N[C@@H](CC(O)=O)C(O)=O)N=CN=C12
Độ hòa tan
2.38e+00 g/l
logP
-5.3
logS
-2.3
pKa (strongest acidic)
1.22
pKa (Strongest Basic)
4.58
PSA
246.68 Å2
Refractivity
96.18 m3·mol-1
Polarizability
39.42 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
14
H Bond Donor Count
7
Physiological Charge
-4
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04418
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=447145
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46509168
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C03794
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