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Cytosine-13C2,15N3

CAT: 0572-TRC-C998954-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C998954-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
285978-06-5
Synonyms
Cytosine-13C2,15N3; 2(1H)-Pyrimidinone-2,4-13C2-1,3-15N2, 4-(amino-15N)- (9CI); Cytosine-13C2,15N3; Cytosine-13C2,15N3 (2,4-13C2,1,3,4-amino-15N3); 4-(Amino-15N)pyrimidin-2(1H)-one-2,4-13C2-1,3-15N2
Hazard Statement
No Data Available
Smiles
[15NH2][13C]1=[15N][13C](=O)[15NH]C=C1
Molecular Formula
13C2 C2 H5 15N3 O
Molecular Weight
116.067
InChI
InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)/i3+1,4+1,5+1,6+1,7+1
Additionnal Information
IUPAC name: 4-(^{15}N)azanyl-(2,4-^{13}C_{2},1,3-^{15}N_{2})1H-pyrimidin-2-one
Shipping Conditions
Room Temperature

Chemical Information

6-(~15~N)Amino(2,6-~13~C_2_,~15~N_2_)pyrimidin-2(1H)-one
CAS Number285978-06-5
PubChem CID66995256
IUPAC Name6-(15N)azanyl-(2,6-13C2,1,3-15N2)1H-pyrimidin-2-one
Molecular FormulaC4H5N3O
Molecular Weight116.07
XLogP-1.7
Topological Polar Surface Area67.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity170
SMILES
C1=[13C]([15NH][13C](=O)[15N]=C1)[15NH2]
InChI
InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)/i3+1,4+1,5+1,6+1,7+1
InChIKey
OPTASPLRGRRNAP-SLOBMOILSA-N
Chemical Structure
2D Structure
2D structure of 6-(~15~N)Amino(2,6-~13~C_2_,~15~N_2_)pyrimidin-2(1H)-one
CAS: 285978-06-5
CID: 66995256
Formula: C4H5N3O
MW: 116.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight116.07
XLogP3-1.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass116.04107614
Monoisotopic Mass116.04107614
Topological Polar Surface Area67.5 Ų
Heavy Atom Count8
Formal Charge0
Complexity170
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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