(South)-Methanocarba-Thymidine
Thuốc Gốc
Small Molecule
CTHH: C12H16N2O4
PTK: 252.2664
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H16N2O4
Phân tử khối
252.2664
Monoisotopic mass
252.11100701
InChI
InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1
InChI Key
InChIKey=XRMLXZVSFIBRRJ-PEFMBERDSA-N
IUPAC Name
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
Traditional IUPAC Name
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]-5-methyl-3H-pyrimidine-2,4-dione
SMILES
CC1=CN(C(=O)NC1=O)[C@]12C[C@H]1[C@H](CO)[C@@H](O)C2
Độ hòa tan
3.87e+01 g/l
logP
-1.6
logS
-0.81
pKa (strongest acidic)
10.3
pKa (Strongest Basic)
-2.6
PSA
89.87 Å2
Refractivity
62.19 m3·mol-1
Polarizability
25.29 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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