Tìm theo
Adenosine-5'-Phosphosulfate
Thuốc Gốc
Small Molecule
CTHH: C10H14N5O10PS
PTK: 427.284
5'-Adenylic acid, monoanhydride with sulfuric acid. The initial compound formed by the action of ATP sulfurylase on sulfate ions after sulfate uptake. Synonyms: adenosine sulfatophosphate; APS. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C10H14N5O10PS
Phân tử khối
427.284
Monoisotopic mass
427.019898895
InChI
InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7+,10+/m0/s1
InChI Key
InChIKey=IRLPACMLTUPBCL-FCIPNVEPSA-N
IUPAC Name
[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid
Traditional IUPAC Name
{[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxysulfonic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)OS(O)(=O)=O)[C@H](O)[C@H]1O
Độ hòa tan
3.29e+00 g/l
logP
-5.8
logS
-2.1
pKa (strongest acidic)
-2.1
pKa (Strongest Basic)
4.99
PSA
229.44 Å2
Refractivity
84.06 m3·mol-1
Polarizability
34.86 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
12
H Bond Donor Count
5
Physiological Charge
-2
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03708
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936762
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507829
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C00224
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=25461
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