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CamA-IN-1

CAT: 0607-BA1410-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-BA1410-5.1Size:1 mL (10 mM in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2924055-46-7
Form
A solid
Molecular Formula
C23H36N6O6
Molecular Weight
492.57
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

CamA-IN-1
CAS Number2924055-46-7
PubChem CID166642558
IUPAC Nametert-butyl 4-[3-[[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]piperidine-1-carboxylate
Molecular FormulaC23H36N6O6
Molecular Weight492.6
XLogP2
Topological Polar Surface Area155
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity702
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)CCCNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@H](C([C@H](O4)CO)O)O
InChI
InChI=1S/C23H36N6O6/c1-23(2,3)35-22(33)28-9-6-14(7-10-28)5-4-8-24-19-16-20(26-12-25-19)29(13-27-16)21-18(32)17(31)15(11-30)34-21/h12-15,17-18,21,30-32H,4-11H2,1-3H3,(H,24,25,26)/t15-,17?,18+,21-/m1/s1
InChIKey
NYCVBKCHESHFLR-IPZUKPMBSA-N
Chemical Structure
2D Structure
2D structure of CamA-IN-1
CAS: 2924055-46-7
CID: 166642558
Formula: C23H36N6O6
MW: 492.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.6
XLogP32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass492.26963289
Monoisotopic Mass492.26963289
Topological Polar Surface Area155 Ų
Heavy Atom Count35
Formal Charge0
Complexity702
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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