Tìm theo
Gamma-Arsono-Beta, Gamma-Methyleneadenosine-5'-Diphosphate
Thuốc Gốc
Small Molecule
CTHH: C11H19AsN5O12P2
PTK: 550.164
Adenylic acid. Adenine nucleotide containing one phosphate group esterified to the sugar moiety in the 2'-, 3'-, or 5'-position. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C11H19AsN5O12P2
Phân tử khối
550.164
Monoisotopic mass
549.972140538
InChI
InChI=1S/C11H19AsN5O12P2/c13-9-6-10(15-3-14-9)17(4-16-6)11-8(19)7(18)5(28-11)1-27-31(25,26)29-30(23,24)2-12(20,21)22/h3-5,7-8,11,18-22H,1-2H2,(H,23,24)(H,25,26)(H2,13,14,15)/t5-,7-,8+,11+/m0/s1
InChI Key
InChIKey=ACTCPZXBRDYEOC-WOIOKPISSA-N
IUPAC Name
({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}methyl)-$l^{5}-arsanetriyl
Traditional IUPAC Name
[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)methyl]-$l^{5}-arsanetriyl
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)C[As](O)(O)O)[C@H](O)[C@H]1O
Độ hòa tan
3.42e+00 g/l
logP
-6.5
logS
-2.2
pKa (strongest acidic)
1.87
pKa (Strongest Basic)
5
PSA
273.06 Å2
Refractivity
94.01 m3·mol-1
Polarizability
41.02 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
14
H Bond Donor Count
8
Physiological Charge
-2
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02937
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936532
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505250
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