Products for Research Use Only
RegisterLogin

Ninopterin

CAT: 0931-T24535-03Size: 50 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0931-T24535-03Size:50 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
2179-16-0
Target
Others, Endogenous Metabolite
Related Pathways
Metabolism, Others
Bioactivity
Ninopterin is an experimental antineoplastic and folic acid analog.
Smiles
O=C1C=2C(NC=C(C(NC3=CC=C(C(N[C@@H](CCC(O)=O)C(O)=O)=O)C=C3)C)N2)=NC(N)=N1
Molecular Formula
C20H21N7O6
Molecular Weight
455.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ninopterin

structure

CAS Number2179-16-0
PubChem CID135499554
IUPAC Name(2S)-2-[[4-[1-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid
Molecular FormulaC20H21N7O6
Molecular Weight455.4
XLogP-0.7
Topological Polar Surface Area209
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity798
SMILES
CC(C1=CN=C2C(=N1)C(=O)NC(=N2)N)NC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H21N7O6/c1-9(13-8-22-16-15(24-13)18(31)27-20(21)26-16)23-11-4-2-10(3-5-11)17(30)25-12(19(32)33)6-7-14(28)29/h2-5,8-9,12,23H,6-7H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,21,22,26,27,31)/t9?,12-/m0/s1
InChIKey
VNZCGWSZJOIBAK-ACGXKRRESA-N
Chemical Structure
2D Structure
2D structure of Ninopterin
CAS: 2179-16-0
CID: 135499554
Formula: C20H21N7O6
MW: 455.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.4
XLogP3-0.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass455.15533142
Monoisotopic Mass455.15533142
Topological Polar Surface Area209 Ų
Heavy Atom Count33
Formal Charge0
Complexity798
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

Alternative Products

CatalogName
MBS5774287Ninopterin

Popular Products