Xanthine-13C15N2

CAT: 0024-sc-475611ASize: 10 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-475611ASize:10 mg

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CAS Number

1262670-81-4

Chemical Information

Xanthine-13C15N2

See also: Xanthine (annotation moved to).

CAS Number	1262670-81-4
PubChem CID	131674207
IUPAC Name	3,7-dihydropurine-2,6-dione
Molecular Formula	C5H4N4O2
Molecular Weight	155.09
XLogP	-0.7
Topological Polar Surface Area	86.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	11
Formal Charge	0
Complexity	217

SMILES

C1=NC2=C(N1)C(=O)[15NH][13C](=O)[15NH]2

InChI

InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/i5+1,8+1,9+1

InChIKey

LRFVTYWOQMYALW-XGOBPNGOSA-N

Chemical Structure

2D Structure

CAS: 1262670-81-4

CID: 131674207

Formula: C5H4N4O2

MW: 155.09

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	155.09
XLogP3	-0.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	155.03085001
Monoisotopic Mass	155.03085001
Topological Polar Surface Area	86.9 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	217
Isotope Atom Count	3
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-204403	Xanthine
sc-490765	5-Fluoroorotic acid monohydrate-13C15N2
sc-498554	5,6-Dihydro Uracil-13C15N2
sc-398548	Xanthine Oxidase (A-3)
sc-208651E	1-Methyl Xanthine
sc-208651A	1-Methyl Xanthine
sc-255717	Xanthine amine congener
sc-208651B	1-Methyl Xanthine
sc-216063A	Xanthine sodium salt
sc-208651C	1-Methyl Xanthine

Catalog	Name
TRC-X499952-1MG	Xanthine-13C15N2
CS-O-40449	Molnupiravir 13C15N2
TRC-A729792-25MG	ent-Aprepitant-13C15N2
461324	O-Methyloxime Guanosine-13C15N2
162002	5,6-Dihydro Uracil-13C15N2
436606	5-Fluoroorotic Acid Monohydrate-13C15N2
CS-O-57844	8-Bromo-2'-deoxyguanosine-13C15N2
40100388-3	Xanthine