Tìm theo
3'-Phosphate-Adenosine-5'-Phosphate Sulfate
Thuốc Gốc
Small Molecule
CTHH: C10H15N5O13P2S
PTK: 507.264
3'-Phosphoadenosine-5'-phosphosulfate. Key intermediate in the formation by living cells of sulfate esters of phenols, alcohols, steroids, sulfated polysaccharides, and simple esters, such as choline sulfate. It is formed from sulfate ion and ATP in a two-step process. This compound also is an important step in the process of sulfur fixation in plants and microorganisms. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C10H15N5O13P2S
Phân tử khối
507.264
Monoisotopic mass
506.986229305
InChI
InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6+,7-,10+/m0/s1
InChI Key
InChIKey=GACDQMDRPRGCTN-PERBPWGJSA-N
IUPAC Name
[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid
Traditional IUPAC Name
{[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-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](OP(O)(O)=O)[C@H]1O
Độ hòa tan
5.05e+00 g/l
logP
-7.1
logS
-2
pKa (strongest acidic)
-2.1
pKa (Strongest Basic)
4.94
PSA
275.97 Å2
Refractivity
94.93 m3·mol-1
Polarizability
39.27 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
14
H Bond Donor Count
6
Physiological Charge
-4
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02902
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936522
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508242
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