TG 100713

CAT: 0127-BUP10649-04Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10649-04Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

925705-73-3

Synonyms

TG100713

Purity

=95%

Smiles

Nc1nc(N)c2nc(cnc2n1)-c1cccc(O)c1

Chemical Information

3-(2,4-Diaminopteridin-6-yl)phenol

CAS Number	925705-73-3
PubChem CID	17751063
IUPAC Name	3-(2,4-diaminopteridin-6-yl)phenol
Molecular Formula	C12H10N6O
Molecular Weight	254.25
XLogP	0.4
Topological Polar Surface Area	124
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Heavy Atom Count	19
Formal Charge	0
Complexity	317

SMILES

C1=CC(=CC(=C1)O)C2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C12H10N6O/c13-10-9-11(18-12(14)17-10)15-5-8(16-9)6-2-1-3-7(19)4-6/h1-5,19H,(H4,13,14,15,17,18)

InChIKey

UOORQSPLBHUQDQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 925705-73-3

CID: 17751063

Formula: C12H10N6O

MW: 254.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	254.25
XLogP3	0.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	254.09160896
Monoisotopic Mass	254.09160896
Topological Polar Surface Area	124 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	317
Isotope Atom Count	0
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