2-aminoimidazo[1,2-a]-s-triazin-4-one

ID: ALA3275938

Cas Number: 67410-64-4

PubChem CID: 135600909

Product Number: A331905, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H5N5O

Molecular Weight: 151.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(=O)n2cc[nH]c2n1

Standard InChI:  InChI=1S/C5H5N5O/c6-3-8-4-7-1-2-10(4)5(11)9-3/h1-2H,(H3,6,7,8,9,11)

Standard InChI Key:  KSTJOICDZAFYTD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.2293   -3.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -4.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361   -2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463   -3.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -4.3070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162   -3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -4.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -2.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
  4 11  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3275938

   5-Aza-7-deazaguanine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 151.13

Molecular Weight (Monoisotopic): 151.0494

AlogP: -1.00

#Rotatable Bonds: ┄

Polar Surface Area: 89.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.81

CX Basic pKa: 3.14

CX LogP: -1.05

CX LogD: -1.05

Aromatic Rings: 2

Heavy Atoms: 11

QED Weighted: 0.50

Np Likeness Score: -0.90

References

1. Kim SH, Bartholomew DG, Allen LB, Robins RK, Revankar GR..  (1978)  Imidazo[1,2-a]-s-triazine nucleosides. Synthesis and antiviral activity of the N-bridgehead guanine, guanosine, and guanosine monophosphate analogues of imidazo[1,2-a]-s-triazine.,  21  (9): [PMID:214563] [10.1021/jm00207a009]

Source

Source(1):

• Scientific Literature