Tìm theo
Guanosine 5'-Diphosphate 2':3'-Cyclic Monophosphate
Thuốc Gốc
Small Molecule
CTHH: C10H14N5O13P3
PTK: 505.1651
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C10H14N5O13P3
Phân tử khối
505.1651
Monoisotopic mass
504.980095095
InChI
InChI=1S/C10H14N5O13P3/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(26-31(22,23)27-6)3(25-9)1-24-30(20,21)28-29(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/t3-,5+,6+,9+/m1/s1
InChI Key
InChIKey=NGYWTCOGOZELRS-KHLHZJAASA-N
IUPAC Name
[({[(3aS,4R,6S,6aS)-6-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-2-hydroxy-2-oxo-tetrahydro-2H-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Traditional IUPAC Name
{[(3aS,4R,6S,6aS)-6-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-2-oxo-tetrahydro-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-4-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
SMILES
NC1=NC2=C(N=CN2[C@H]2O[C@H](CO[P@](O)(=O)OP(O)(O)=O)[C@@H]3O[P@](O)(=O)O[C@H]23)C(=O)N1
Độ hòa tan
6.76e+00 g/l
logP
-2.7
logS
-1.9
pKa (strongest acidic)
1.68
pKa (Strongest Basic)
1.18
PSA
263.58 Å2
Refractivity
93.46 m3·mol-1
Polarizability
38.13 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
12
H Bond Donor Count
6
Physiological Charge
-3
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02836
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936505
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508518
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