6-Aza-Ump
Thuốc Gốc
Small Molecule
CTHH: C8H12N3O9P
PTK: 325.1693
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C8H12N3O9P
Phân tử khối
325.1693
Monoisotopic mass
325.031115509
InChI
InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6+,7+/m0/s1
InChI Key
InChIKey=LRVZOSYMNMNQFR-DOAVWBMOSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(3,5-dioxo-4H-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid
SMILES
O[C@H]1[C@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1N=CC(=O)NC1=O
Độ hòa tan
1.52e+01 g/l
logP
-2.5
logS
-1.3
pKa (strongest acidic)
1.23
pKa (Strongest Basic)
-3.7
PSA
178.22 Å2
Refractivity
61.49 m3·mol-1
Polarizability
25.8 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
9
H Bond Donor Count
5
Physiological Charge
-2
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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