Coenzyme F420
Thuốc Gốc
Small Molecule
CAS: 64885-97-8
CTHH: C29H36N5O18P
PTK: 773.5926
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C29H36N5O18P
Phân tử khối
773.5926
Monoisotopic mass
773.179295885
InChI
InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16+,17-,19-,20+,23+/m1/s1
InChI Key
InChIKey=GEHSZWRGPHDXJO-ALELSXGZSA-N
IUPAC Name
(2S)-2-[(4R)-4-carboxy-4-[(2R)-2-{[hydroxy({[(2S,3S,4R)-2,3,4-trihydroxy-5-{8-hydroxy-2,4-dioxo-2H,3H,4H,10H-pyrimido[4,5-b]quinolin-10-yl}pentyl]oxy})phosphoryl]oxy}propanamido]butanamido]pentanedioic acid
Traditional IUPAC Name
(2S)-2-[(4R)-4-carboxy-4-[(2R)-2-({hydroxy[(2S,3S,4R)-2,3,4-trihydroxy-5-{8-hydroxy-2,4-dioxo-3H-pyrimido[4,5-b]quinolin-10-yl}pentyl]oxyphosphoryl}oxy)propanamido]butanamido]pentanedioic acid
SMILES
C[C@@H](O[P@@](O)(=O)OC[C@H](O)[C@@H](O)[C@H](O)CN1C2=CC(O)=CC=C2C=C2C(=O)NC(=O)N=C12)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Độ hòa tan
2.89e-01 g/l
logP
-3.7
logS
-3.4
pKa (strongest acidic)
1.78
pKa (Strongest Basic)
-6
PSA
368.55 Å2
Refractivity
170.88 m3·mol-1
Polarizability
70.68 Å3
Rotatable Bond Count
20
H Bond Acceptor Count
18
H Bond Donor Count
11
Physiological Charge
-4
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
KEGG Compound
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