Tìm theo
Alpha,Beta-Methyleneadenosine-5'-Triphosphate
Thuốc Gốc
Small Molecule
CTHH: C11H18N5O12P3
PTK: 505.2082
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C11H18N5O12P3
Phân tử khối
505.2082
Monoisotopic mass
505.016480601
InChI
InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8+,11+/m0/s1
InChI Key
InChIKey=CAWZRIXWFRFUQB-WOIOKPISSA-N
IUPAC Name
({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl](hydroxy)phosphoryl}oxy)phosphonic acid
Traditional IUPAC Name
({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}methyl(hydroxy)phosphoryl)oxyphosphonic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@@](O)(=O)C[P@](O)(=O)OP(O)(O)=O)[C@H](O)[C@H]1O
Độ hòa tan
4.29e+00 g/l
logP
-7.1
logS
-2.1
pKa (strongest acidic)
1.03
pKa (Strongest Basic)
4.99
PSA
269.9 Å2
Refractivity
98.17 m3·mol-1
Polarizability
39.43 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
14
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/DB02596
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=6323221
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507991
ChemSpider
http://www.chemspider.com/Chemical-Structure.2993.html
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