9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE
Thuốc Gốc
Small Molecule
CTHH: C13H16N3O8P
PTK: 373.2552
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C13H16N3O8P
Phân tử khối
373.2552
Monoisotopic mass
373.067501015
InChI
InChI=1S/C13H16N3O8P/c17-2-6-11-12(24-7(23-11)3-25(19,20)21)10(22-6)5-1-14-9-8(5)15-4-16-13(9)18/h1,4,6-7,10-12,14,17H,2-3H2,(H,15,16,18)(H2,19,20,21)/t6-,7-,10+,11-,12+/m1/s1
InChI Key
InChIKey=ZOEDLCUBOBTIHG-USQSKNHBSA-N
IUPAC Name
{[(2S,3aR,4R,6S,6aS)-4-(hydroxymethyl)-6-{4-oxo-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]methyl}phosphonic acid
Traditional IUPAC Name
[(2S,3aR,4R,6S,6aS)-4-(hydroxymethyl)-6-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]methylphosphonic acid
SMILES
OC[C@H]1O[C@H]([C@@H]2O[C@H](CP(O)(O)=O)O[C@H]12)C1=CNC2=C1NC=NC2=O
Độ hòa tan
1.26e+01 g/l
logP
-2.4
logS
-1.5
pKa (strongest acidic)
1.73
pKa (Strongest Basic)
-0.34
PSA
162.7 Å2
Refractivity
81.86 m3·mol-1
Polarizability
32.96 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
10
H Bond Donor Count
5
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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