2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]P
Thuốc Gốc
Small Molecule
CTHH: C14H22N4O8P2S
PTK: 468.359
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C14H22N4O8P2S
Phân tử khối
468.359
Monoisotopic mass
468.063357414
InChI
InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9-,14-/m1/s1
InChI Key
InChIKey=UQFVHIGKDHNMJT-YMTOWFKASA-N
IUPAC Name
{[hydroxy({2-[(3R)-3-[(1R)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-yl]ethoxy})phosphoryl]oxy}phosphonic acid
Traditional IUPAC Name
[hydroxy(2-[(3R)-3-[(1R)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-yl]ethoxy)phosphoryl]oxyphosphonic acid
SMILES
C[C@@H](O)[C@@]12NC3=NC(C)=NC=C3CN1C(C)=C(CCO[P@](O)(=O)OP(O)(O)=O)S2
Độ hòa tan
2.87e+00 g/l
logP
-3.2
logS
-2.2
pKa (strongest acidic)
2.06
pKa (Strongest Basic)
4.89
PSA
174.57 Å2
Refractivity
110.35 m3·mol-1
Polarizability
41.75 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
10
H Bond Donor Count
5
Physiological Charge
-2
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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