Tìm theo
Adenosine-5'-Rp-Alpha-Thio-Triphosphate
Thuốc Gốc
Small Molecule
CTHH: C10H16N5O12P3S
PTK: 523.247
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C10H16N5O12P3S
Phân tử khối
523.247
Monoisotopic mass
522.972901227
InChI
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-30(23,31)27-29(21,22)26-28(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,31)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10+,30+/m0/s1
InChI Key
InChIKey=ROYJKVPBJVNHCQ-RYCIEYKCSA-N
IUPAC Name
[({[(R)-{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(sulfanyl)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Traditional IUPAC Name
{[(R)-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(sulfanyl)phosphoryl]oxy(hydroxy)phosphoryl}oxyphosphonic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](S)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@H](O)[C@H]1O
Độ hòa tan
3.71e+00 g/l
logP
-6
logS
-2.1
pKa (strongest acidic)
0.69
pKa (Strongest Basic)
4.99
PSA
258.9 Å2
Refractivity
99.81 m3·mol-1
Polarizability
40.71 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
13
H Bond Donor Count
7
Physiological Charge
-3
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02355
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936362
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508000
ChemSpider
http://www.chemspider.com/Chemical-Structure.11517800.html
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