Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine-D-Glutamate
Thuốc Gốc
Small Molecule
CTHH: C28H43N5O23P2
PTK: 879.6082
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C28H43N5O23P2
Phân tử khối
879.6082
Monoisotopic mass
879.182405731
InChI
InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14-,15-,18-,19-,20-,21+,22-,25+,27+/m0/s1
InChI Key
InChIKey=OJZCATPXPWFLHF-OVXNVHGFSA-N
IUPAC Name
(2R)-2-[(2S)-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]propanamido]pentanedioic acid
Traditional IUPAC Name
(2R)-2-[(2S)-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]propanamido]pentanedioic 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)N[C@H](CCC(O)=O)C(O)=O
Độ hòa tan
9.13e+00 g/l
logP
-6
logS
-2
pKa (strongest acidic)
1.73
PSA
422.21 Å2
Refractivity
178.27 m3·mol-1
Polarizability
77.12 Å3
Rotatable Bond Count
20
H Bond Acceptor Count
20
H Bond Donor Count
12
Physiological Charge
-4
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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