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DDCPPB-Glu

CAT: 0931-T25296-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T25296-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
149325-95-1
Target
Others
Related Pathways
Others
Bioactivity
DDCPPB-Glu is a 6-5 fused ring heterocycle antifolate that shows antitumor activity.
Smiles
C(CCC1=CC=C(C(N[C@@H](CCC(O)=O)C(O)=O)=O)C=C1)C2C=3C(CC2)=NC(N)=NC3N
Molecular Formula
C22H27N5O5
Molecular Weight
441.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(4-(3-(2,4-diamino-6,7-dihydro-5H-cyclopenta(d)pyrimidin-5-yl)propyl)benzoyl)glutamic acid

structure in first source

CAS Number149325-95-1
PubChem CID10048932
IUPAC Name(2S)-2-[[4-[3-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
Molecular FormulaC22H27N5O5
Molecular Weight441.5
XLogP1.8
Topological Polar Surface Area182
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count32
Formal Charge0
Complexity669
SMILES
C1CC2=C(C1CCCC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=NC(=N2)N)N
InChI
InChI=1S/C22H27N5O5/c23-19-18-13(8-9-15(18)26-22(24)27-19)3-1-2-12-4-6-14(7-5-12)20(30)25-16(21(31)32)10-11-17(28)29/h4-7,13,16H,1-3,8-11H2,(H,25,30)(H,28,29)(H,31,32)(H4,23,24,26,27)/t13?,16-/m0/s1
InChIKey
DSPMDRAVVJOBBC-VYIIXAMBSA-N
Chemical Structure
2D Structure
2D structure of N-(4-(3-(2,4-diamino-6,7-dihydro-5H-cyclopenta(d)pyrimidin-5-yl)propyl)benzoyl)glutamic acid
CAS: 149325-95-1
CID: 10048932
Formula: C22H27N5O5
MW: 441.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.5
XLogP31.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass441.20121898
Monoisotopic Mass441.20121898
Topological Polar Surface Area182 Ų
Heavy Atom Count32
Formal Charge0
Complexity669
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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