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D-Neopterin-13C5

CAT: 0572-TRC-N390007-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N390007-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217632-04-6
Synonyms
2-Amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-4(3H)-pteridinone-13C5; Neopterin-13C5; 2-Amino-4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridine-13C5; 2-Amino-6-((1S,2R)-1,2,3-trihydroxypropyl)-4(8H)-pteridone-13C5; 6-D-erythro-Neopterin-13C5; D-(+)-Neopterin-13C5; D-erythro-Neopterin-13C5;
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
O=C1C2=N[13C]([13C@H](O)[13C@H](O)[13CH2]O)=[13CH]NC2=NC(N)=N1
Molecular Formula
C413C5H11N5O4
Molecular Weight
258.18
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

D-Neopterin-13C5
CAS Number1217632-04-6
PubChem CID135950974
IUPAC Name2-amino-6-[(1S,2R)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-3H-pteridin-4-one
Molecular FormulaC9H11N5O4
Molecular Weight258.18
XLogP-3.5
Topological Polar Surface Area154
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count18
Formal Charge0
Complexity363
SMILES
[13CH]1=[13C](N=C2C(=O)NC(=NC2=N1)N)[13C@@H]([13C@@H]([13CH2]O)O)O
InChI
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1/i1+1,2+1,3+1,4+1,6+1
InChIKey
BMQYVXCPAOLZOK-NNFFBITRSA-N
Chemical Structure
2D Structure
2D structure of D-Neopterin-13C5
CAS: 1217632-04-6
CID: 135950974
Formula: C9H11N5O4
MW: 258.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight258.18
XLogP3-3.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass258.09787803
Monoisotopic Mass258.09787803
Topological Polar Surface Area154 Ų
Heavy Atom Count18
Formal Charge0
Complexity363
Isotope Atom Count5
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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