Tìm theo
S-Adenosyl-L-Homocysteine
Thuốc Gốc
Small Molecule
CAS: 979-92-0
CTHH: C14H20N6O5S
PTK: 384.411
5'-S-(3-Amino-3-carboxypropyl)-5'-thioadenosine. Formed from S-adenosylmethionine after transmethylation reactions. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C14H20N6O5S
Phân tử khối
384.411
Monoisotopic mass
384.12158847
InChI
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7-,9-,10+,13+/m0/s1
InChI Key
InChIKey=ZJUKTBDSGOFHSH-SRMDEQNCSA-N
IUPAC Name
(2S)-2-amino-4-({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid
Traditional IUPAC Name
S-adenosyl-L-homocysteine
SMILES
N[C@@H](CCSC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N)C(O)=O
Độ hòa tan
4.08e+00 g/l
logP
-4
logS
-2
pKa (strongest acidic)
1.81
pKa (Strongest Basic)
9.5
PSA
182.63 Å2
Refractivity
92.72 m3·mol-1
Polarizability
38.21 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
10
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01752
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936206
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508993
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C00021
ChemSpider
http://www.chemspider.com/Chemical-Structure.188.html
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