2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE
Thuốc Gốc
Small Molecule
CTHH: C19H37NO7P2
PTK: 453.4471
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
453.4471
Monoisotopic mass
453.204525567
InChI
InChI=1S/C19H37NO7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+
InChI Key
InChIKey=OEMBPHBKZPOPBN-NWLVNBMCSA-N
IUPAC Name
{[hydroxy(2-{methyl[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]amino}ethoxy)phosphoryl]oxy}phosphonic acid
Traditional IUPAC Name
[hydroxy(2-{methyl[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]amino}ethoxy)phosphoryl]oxyphosphonic acid
SMILES
CN(CCO[P@@](O)(=O)OP(O)(O)=O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
Độ hòa tan
1.98e-02 g/l
logP
2.24
logS
-4.4
pKa (strongest acidic)
1.76
pKa (Strongest Basic)
9.6
PSA
116.53 Å2
Refractivity
119.5 m3·mol-1
Polarizability
48 Å3
Rotatable Bond Count
15
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
0
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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