Tìm theo
(1s)-1(9-Deazahypoxanthin-9yl)1,4-Dideoxy-1,4-Imino-D-Ribitol-5-Phosphate
Thuốc Gốc
Small Molecule
CTHH: C11H14N4O7P
PTK: 345.2252
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C11H14N4O7P
Phân tử khối
345.2252
Monoisotopic mass
345.060010334
InChI
InChI=1S/C11H14N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7-,9-,10-/m0/s1
InChI Key
InChIKey=BNBLIPPJYHOAER-YNAXYJCJSA-N
IUPAC Name
{[(2S,3S,4S,5S)-3,4-dihydroxy-5-{4-oxopyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxy}phosphonic acid
Traditional IUPAC Name
[(2S,3S,4S,5S)-3,4-dihydroxy-5-{4-oxopyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid
SMILES
O[C@H]1[C@H](COP(O)(O)=O)N[C@H]([C@@H]1O)c1cnc2c1N=CNC2=O
Độ hòa tan
5.19e+00 g/l
logP
-4.4
logS
-1.8
pKa (strongest acidic)
1.5
pKa (Strongest Basic)
8.68
PSA
177.89 Å2
Refractivity
72.38 m3·mol-1
Polarizability
30.21 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
9
H Bond Donor Count
6
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
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