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Butylmalonyl-CoA

CAT: 0013-GTR19268202-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19268202-01Size:50 mg
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Description
Butylmalonyl-CoA (Butylmalonyl-coenzyme A) is a derivative of coenzyme A.
CAS Number
1407159-79-8
Smiles
O[C@H]1[C@H] (N2C=3C (N=C2) =C (N) N=CN3) O[C@H] (COP (OP (OCC ([C@H] (C (NCCC (NCCSC (C (CCCC) C (O) =O) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C28H46N7O19P3S
Molecular Weight
909.69
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Butylmalonyl-CoA
CAS Number1407159-79-8
PubChem CID101961301
IUPAC Name2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]hexanoic acid
Molecular FormulaC28H46N7O19P3S
Molecular Weight909.7
XLogP-3.9
Topological Polar Surface Area426
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count25
Heavy Atom Count58
Formal Charge0
Complexity1580
SMILES
CCCCC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C28H46N7O19P3S/c1-4-5-6-15(26(40)41)27(42)58-10-9-30-17(36)7-8-31-24(39)21(38)28(2,3)12-51-57(48,49)54-56(46,47)50-11-16-20(53-55(43,44)45)19(37)25(52-16)35-14-34-18-22(29)32-13-33-23(18)35/h13-16,19-21,25,37-38H,4-12H2,1-3H3,(H,30,36)(H,31,39)(H,40,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t15?,16-,19-,20-,21+,25-/m1/s1
InChIKey
OSSGQGDHVMDIST-XGGCCDIMSA-N
Chemical Structure
2D Structure
2D structure of Butylmalonyl-CoA
CAS: 1407159-79-8
CID: 101961301
Formula: C28H46N7O19P3S
MW: 909.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight909.7
XLogP3-3.9
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count25
Exact Mass909.17820443
Monoisotopic Mass909.17820443
Topological Polar Surface Area426 Ų
Heavy Atom Count58
Formal Charge0
Complexity1580
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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