Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine
Thuốc Gốc
Small Molecule
CTHH: C23H36N4O20P2
PTK: 750.4943
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H36N4O20P2
Phân tử khối
750.4943
Monoisotopic mass
750.139812636
InChI
InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9-,11+,12+,14+,15+,16+,17-,18+,20-,22-/m1/s1
InChI Key
InChIKey=NTMMCWJNQNKACG-RXHIUOCHSA-N
IUPAC Name
(2R)-2-[(2R)-2-{[(2R,3S,4S,5R,6S)-2-({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanoic acid
Traditional IUPAC Name
(2R)-2-[(2R)-2-{[(2R,3S,4S,5R,6S)-2-[({[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanoic acid
SMILES
C[C@@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@H]1NC(C)=O)C(O)=O
Độ hòa tan
9.58e+00 g/l
logP
-5.1
logS
-1.9
pKa (strongest acidic)
1.73
pKa (Strongest Basic)
-3.7
PSA
355.81 Å2
Refractivity
150.18 m3·mol-1
Polarizability
65.65 Å3
Rotatable Bond Count
15
H Bond Acceptor Count
17
H Bond Donor Count
10
Physiological Charge
-3
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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