Tìm theo
N(4)-adenosyl-N(4)-methyl-2,4-diaminobutanoic acid
Các tên gọi khác (1) :
  • 5'-[N-[(3s)-3-Amino-3-Carboxypropyl]-N-Methylamino]-5'-Deoxyadenosine
Thuốc Gốc
Small Molecule
CAS: 111770-79-7
CTHH: C15H23N7O5
PTK: 381.387
N(4)-adenosyl-n(4)-methyl-2,4-diaminobutanoic acid is a solid. This compound belongs to the purine nucleosides and analogues. These are compounds comprising a purine base attached to a sugar.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C15H23N7O5
Phân tử khối
381.387
Monoisotopic mass
381.176066881
InChI
InChI=1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
InChI Key
InChIKey=JISVTSUBJCPLSV-TWBCTODHSA-N
IUPAC Name
(2S)-2-amino-4-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)amino)butanoic acid
Traditional IUPAC Name
(2S)-2-amino-4-({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)amino)butanoic acid
SMILES
CN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12
Độ hòa tan
6.81e+00 g/l
logP
-4.8
logS
-1.8
pKa (strongest acidic)
1.91
pKa (Strongest Basic)
9.54
PSA
185.87 Å2
Refractivity
93.57 m3·mol-1
Polarizability
37.71 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
11
H Bond Donor Count
5
Physiological Charge
1
Number of Rings
3
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03458
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=188380
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507477
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