12:0 Biotinyl coenzyme A

CAT: 0926-KQD67005-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-KQD67005-01Size:1 mg

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CAS Number

2260670-05-9

Smiles

[H][C@@]1 (CCCCC (NCCCCCCCCCCCC (SCCNC (CCNC ([C@@] ([H]) (C (C) (COP ([O-]) (OP ([O-]) (OC[C@H] ([C@H]2OP ([O-]) (O) =O) O[C@H] ([C@@H]2O) N3C4=C (C (N) =NC=N4) N=C3) =O) =O) C) O) =O) =O) =O) =O) SC[C@@]5 ([H]) [C@]1 ([H]) NC (N5) =O.[NH4+].[NH4+].[NH4+]

Molecular Formula

C43H82N13O19P3S2

Molecular Weight

1,242.24 g/mol

Controlled

Chemical Information

12:0 Biotinyl Coenzyme A

CAS Number	2260670-05-9
PubChem CID	172641669
IUPAC Name	triazanium;[(2R,3S,4R,5R)-2-[[[[(3R)-4-[[3-[2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] hydrogen phosphate
Molecular Formula	C43H82N13O19P3S2
Molecular Weight	1242.2
Topological Polar Surface Area	496
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	25
Rotatable Bond Count	37
Heavy Atom Count	80
Formal Charge	0
Complexity	2080

SMILES

CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O.[NH4+].[NH4+].[NH4+]

InChI

InChI=1S/C43H73N10O19P3S2.3H3N/c1-43(2,24-69-75(66,67)72-74(64,65)68-22-28-36(71-73(61,62)63)35(57)41(70-28)53-26-50-34-38(44)48-25-49-39(34)53)37(58)40(59)47-19-17-31(55)46-20-21-76-32(56)16-10-8-6-4-3-5-7-9-13-18-45-30(54)15-12-11-14-29-33-27(23-77-29)51-42(60)52-33;;;/h25-29,33,35-37,41,57-58H,3-24H2,1-2H3,(H,45,54)(H,46,55)(H,47,59)(H,64,65)(H,66,67)(H2,44,48,49)(H2,51,52,60)(H2,61,62,63);3*1H3/t27-,28+,29-,33-,35+,36+,37-,41+;;;/m0.../s1

InChIKey

BXAVLTAZWJWQLX-IIHMELIESA-N

Chemical Structure

2D Structure

CAS: 2260670-05-9

CID: 172641669

Formula: C43H82N13O19P3S2

MW: 1242.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1242.2
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	25
Rotatable Bond Count	37
Exact Mass	1241.45042078
Monoisotopic Mass	1241.45042078
Topological Polar Surface Area	496 Å²
Heavy Atom Count	80
Formal Charge	0
Complexity	2080
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	4
Compound Is Canonicalized	Yes

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12:0 Biotinyl coenzyme A

Chemical Information

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