Tìm theo
Guanosine-5'-Diphosphate-Rhamnose
Thuốc Gốc
Small Molecule
CTHH: C16H25N5O15P2
PTK: 589.3417
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H25N5O15P2
Phân tử khối
589.3417
Monoisotopic mass
589.082238179
InChI
InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10+,11-,14+,15+/m0/s1
InChI Key
InChIKey=LQEBEXMHBLQMDB-DNTSILOFSA-N
IUPAC Name
[({[(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]({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphinic acid
Traditional IUPAC Name
{[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphinic acid
SMILES
C[C@@H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@H](O)[C@H]1O
Độ hòa tan
7.04e+00 g/l
logP
-4.5
logS
-1.9
pKa (strongest acidic)
1.93
pKa (Strongest Basic)
1.31
PSA
307.2 Å2
Refractivity
116.97 m3·mol-1
Polarizability
50.2 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
15
H Bond Donor Count
9
Physiological Charge
-2
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02547
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936420
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46504876
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