Co-Methylcobalamin
Thuốc Gốc
Small Molecule
CTHH: C63H91CoN13O14P
PTK: 1344.3823
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C63H91CoN13O14P
Phân tử khối
1344.3823
Monoisotopic mass
1343.587806391
InChI
InChI=1S/C62H88N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);1H3;/q;;+4/b42-23-,54-32-,55-33-;;/t31-,34+,35-,36-,37+,41+,52-,53+,57-,59-,60-,61-,62+;;/m1../s1
InChI Key
InChIKey=KRASSMNELXNLSH-WWSZORKHSA-N
IUPAC Name
(3R,4R,5S,9R,10R,15S,19R,20R)-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-19-(2-{[(2R)-2-[({[(2S,3R,4R,5R)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]propyl]carbamoyl}ethyl)-1,3,4,7,9,14,14,17,19-nonamethyl-2$l^{5},22$l^{5},23$l^{5},24$l^{5}-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17,21-heptaene-2,22,23,24-tetrakis(ylium)
Traditional IUPAC Name
(3R,4R,5S,9R,10R,15S,19R,20R)-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-19-(2-{[(2R)-2-({[(2S,3R,4R,5R)-5-(5,6-dimethyl-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy)propyl]carbamoyl}ethyl)-1,3,4,7,9,14,14,17,19-nonamethyl-2$l^{5},22$l^{5},23$l^{5},24$l^{5}-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17,21-heptaene-2,22,23,24-tetrakis(ylium)
SMILES
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)C2=[N+]3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co]346C)[C@](C)(CC(N)=O)[C@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)O[P@](O)(=O)O[C@H]1[C@H](CO)O[C@H]([C@@H]1O)N1C=NC2=C1C=C(C)C(C)=C2
Độ hòa tan
1.42e-03 g/l
logP
-14
logS
-6
pKa (strongest acidic)
1.85
pKa (Strongest Basic)
6
PSA
422.95 Å2
Refractivity
345.63 m3·mol-1
Polarizability
138.04 Å3
Rotatable Bond Count
26
H Bond Acceptor Count
13
H Bond Donor Count
10
Physiological Charge
3
Number of Rings
11
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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