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CB 3703

CAT: 0013-GTR19195208-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195208-01Size:25 mg
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Description
CB 3703
CAS Number
32093-09-7
Smiles
CC=1C2=C (C=CC1CNC3=CC=C (C (N[C@@H] (CCC (O) =O) C (O) =O) =O) C=C3) N=C (N) N=C2N
Molecular Formula
C22H24N6O5
Molecular Weight
452.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CB 3703

inhibitor of dihydrofolate reductase & thymidylate synthetase; RN given refers to parent cpd

CAS Number32093-09-7
PubChem CID100331
IUPAC Name2-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Molecular FormulaC22H24N6O5
Molecular Weight452.5
XLogP1.4
Topological Polar Surface Area194
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity701
SMILES
CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
InChI
InChI=1S/C22H24N6O5/c1-11-13(4-7-15-18(11)19(23)28-22(24)27-15)10-25-14-5-2-12(3-6-14)20(31)26-16(21(32)33)8-9-17(29)30/h2-7,16,25H,8-10H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,23,24,27,28)
InChIKey
GNFFWMJNLXIQMI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CB 3703
CAS: 32093-09-7
CID: 100331
Formula: C22H24N6O5
MW: 452.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.5
XLogP31.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass452.18081789
Monoisotopic Mass452.18081789
Topological Polar Surface Area194 Ų
Heavy Atom Count33
Formal Charge0
Complexity701
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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