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SGC0946

CAT: 0127-BUP05868-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05868-02Size:5 mg
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CAS Number
1561178-17-3
Purity
=98%
Smiles
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12

Chemical Information

Sgc0946

SGC0946 is an organic molecular entity.

CAS Number1561178-17-3
PubChem CID56962337
IUPAC Name1-[3-[[(2R,3S,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
Molecular FormulaC28H40BrN7O4
Molecular Weight618.6
XLogP3
Topological Polar Surface Area151
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count40
Formal Charge0
Complexity825
SMILES
CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C4=C(N=CN=C43)N)Br)O)O
InChI
InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m1/s1
InChIKey
IQCKJUKAQJINMK-HUBRGWSESA-N
Chemical Structure
2D Structure
2D structure of Sgc0946
CAS: 1561178-17-3
CID: 56962337
Formula: C28H40BrN7O4
MW: 618.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight618.6
XLogP33
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass617.23252
Monoisotopic Mass617.23252
Topological Polar Surface Area151 Ų
Heavy Atom Count40
Formal Charge0
Complexity825
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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