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9-Deazaguanine

CAT: 0572-TRC-D201330-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D201330-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
65996-58-9
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
NC1=Nc2cc[nH]c2C(=O)N1
Molecular Formula
C6 H6 N4 O
Molecular Weight
150.14
InChI
InChI=1S/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)
Additionnal Information
IUPAC name: 2-amino-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

9-Deazaguanine
CAS Number65996-58-9
PubChem CID135461003
IUPAC Name2-amino-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
Molecular FormulaC6H6N4O
Molecular Weight150.14
XLogP-0.8
Topological Polar Surface Area83.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity225
SMILES
C1=CNC2=C1N=C(NC2=O)N
InChI
InChI=1S/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)
InChIKey
FFYPRJYSJODFFD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 9-Deazaguanine
CAS: 65996-58-9
CID: 135461003
Formula: C6H6N4O
MW: 150.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight150.14
XLogP3-0.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass150.05416083
Monoisotopic Mass150.05416083
Topological Polar Surface Area83.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity225
Isotope Atom Count0
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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