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Antibody conjugate C1

CAT: 0013-GTR19232129-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19232129-01Size:10 mg
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Description
Antibody conjugate C1 (CAS 2249934-91-4) is a bioactive small molecule utilized in life science research. It is applicable for both in vitro and in vivo experimental studies, including areas such as targeted therapy and molecular imaging.
CAS Number
2249934-91-4
Smiles
C (C (O) =O) (F) (F) F.F[C@H]1[C@H] (N2C=3C (N=C2) =C (NC (OCCN (C (OCC4=CC=C (NC ([C@@H] (NC ([C@@H] (NC (CCN5C (=O) C=CC5=O) =O) [C@@H] (C) C) =O) CCCNC (N) =O) =O) C=C4) =O) C) =O) N=CN3) O[C@]6 ([C@]1 (OP (=O) (S) OC[C@@]7 ([C@@] (OP (=O) (S) OC6) ([C@@H] (F) [C@@H] (O7) N8C=9C (N=C8) =C (N) N=CN9) [H]) [H]) [H]) [H]
Molecular Formula
C50H61F2N17O18P2S2.xC2HF3O2
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
CAS Number2249934-91-4
PubChem CID172653006
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
Molecular FormulaC52H62F5N17O20P2S2
Molecular Weight1466.2
Topological Polar Surface Area524
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count34
Rotatable Bond Count23
Heavy Atom Count98
Formal Charge0
Complexity2850
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)N(C)CCOC(=O)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O[C@@H]6[C@@H](COP(=S)(O5)O)O[C@H]([C@@H]6F)N7C=NC8=C(N=CN=C87)N)S)F)NC(=O)CCN9C(=O)C=CC9=O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C50H61F2N17O18P2S2.C2HF3O2/c1-24(2)35(64-30(70)12-14-67-31(71)10-11-32(67)72)45(74)63-27(5-4-13-55-48(54)75)44(73)62-26-8-6-25(7-9-26)17-81-50(77)66(3)15-16-80-49(76)65-41-37-43(59-21-57-41)69(23-61-37)47-34(52)39-29(85-47)19-83-88(78,90)86-38-28(18-82-89(79,91)87-39)84-46(33(38)51)68-22-60-36-40(53)56-20-58-42(36)68;3-2(4,5)1(6)7/h6-11,20-24,27-29,33-35,38-39,46-47H,4-5,12-19H2,1-3H3,(H,62,73)(H,63,74)(H,64,70)(H,78,90)(H,79,91)(H2,53,56,58)(H3,54,55,75)(H,57,59,65,76);(H,6,7)/t27-,28+,29+,33+,34+,35-,38+,39+,46+,47+,88?,89?;/m0./s1
InChIKey
SGHBCJGHBXNAOR-MMXOHHJISA-N
Chemical Structure
2D Structure
2D structure of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
CAS: 2249934-91-4
CID: 172653006
Formula: C52H62F5N17O20P2S2
MW: 1466.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1466.2
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count34
Rotatable Bond Count23
Exact Mass1465.31938459
Monoisotopic Mass1465.31938459
Topological Polar Surface Area524 Ų
Heavy Atom Count98
Formal Charge0
Complexity2850
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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