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Roblitinib citrate

CAT: 0013-GTR19209729-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209729-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Roblitinib citrate
CAS Number
1708971-60-1
Smiles
OC (=O) CC (O) (CC (O) =O) C (O) =O.COCCNc1cc (NC (=O) N2CCCc3cc (CN4CCN (C) CC4=O) c (C=O) nc23) ncc1C#N
Molecular Formula
C31H38N8O11
Molecular Weight
698.69
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Roblitinib citrate
CAS Number1708971-60-1
PubChem CID133082760
IUPAC NameN-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
Molecular FormulaC31H38N8O11
Molecular Weight698.7
Topological Polar Surface Area276
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count13
Heavy Atom Count50
Formal Charge0
Complexity1090
SMILES
CN1CCN(C(=O)C1)CC2=C(N=C3C(=C2)CCCN3C(=O)NC4=NC=C(C(=C4)NCCOC)C#N)C=O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C25H30N8O4.C6H8O7/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
PQMNMOKXXAMVFR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Roblitinib citrate
CAS: 1708971-60-1
CID: 133082760
Formula: C31H38N8O11
MW: 698.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight698.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count13
Exact Mass698.26600406
Monoisotopic Mass698.26600406
Topological Polar Surface Area276 Ų
Heavy Atom Count50
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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