3'-O-Acetylthymidine-5'-Diphosphate
Thuốc Gốc
Small Molecule
CTHH: C12H18N2O12P2
PTK: 444.225
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H18N2O12P2
Phân tử khối
444.225
Monoisotopic mass
444.033497074
InChI
InChI=1S/C12H18N2O12P2/c1-6-4-14(12(17)13-11(6)16)10-3-8(24-7(2)15)9(25-10)5-23-28(21,22)26-27(18,19)20/h4,8-10H,3,5H2,1-2H3,(H,21,22)(H,13,16,17)(H2,18,19,20)/t8-,9+,10-/m0/s1
InChI Key
InChIKey=UWSIAAWKEICIJY-AEJSXWLSSA-N
IUPAC Name
[({[(2R,3S,5S)-3-(acetyloxy)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Traditional IUPAC Name
{[(2R,3S,5S)-3-(acetyloxy)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
SMILES
CC(=O)O[C@H]1C[C@H](O[C@@H]1CO[P@](O)(=O)OP(O)(O)=O)N1C=C(C)C(=O)NC1=O
Độ hòa tan
5.43e+00 g/l
logP
-1.2
logS
-1.9
pKa (strongest acidic)
1.77
pKa (Strongest Basic)
-4.2
PSA
198.23 Å2
Refractivity
86.31 m3·mol-1
Polarizability
36.47 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
9
H Bond Donor Count
4
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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