Tìm theo
Guanosine 5'-(Trihydrogen Diphosphate), P'-D-Mannopyranosyl Ester
Thuốc Gốc
Small Molecule
CTHH: C16H23N5O17P2
PTK: 619.3246
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H23N5O17P2
Phân tử khối
619.3246
Monoisotopic mass
619.056417359
InChI
InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8+,9-,10+,13+,15+/m0/s1
InChI Key
InChIKey=DNBSDUDYNPJVCN-KXHDAMSKSA-N
IUPAC Name
(2R,3R,4R,5S,6R)-6-({[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional IUPAC Name
(2R,3R,4R,5S,6R)-6-[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
NC1=NC2=C(N=CN2[C@@H]2O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)C(O)=O)[C@H](O)[C@H]2O)C(=O)N1
Độ hòa tan
7.60e+00 g/l
logP
-5.2
logS
-1.9
pKa (strongest acidic)
1.9
pKa (Strongest Basic)
1.3
PSA
344.5 Å2
Refractivity
118.38 m3·mol-1
Polarizability
49.83 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
17
H Bond Donor Count
10
Physiological Charge
-3
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04023
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936863
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508808
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