9H-Purine-2,6-diamine0.5M H2SO4

ID: ALA1788357

Cas Number: 7280-83-3

PubChem CID: 81695

Max Phase: Preclinical

Molecular Formula: C5H8N6O4S

Molecular Weight: 150.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(N)c2nc[nH]c2n1.O=S(=O)(O)O

Standard InChI:  InChI=1S/C5H6N6.H2O4S/c6-3-2-4(9-1-8-2)11-5(7)10-3;1-5(2,3)4/h1H,(H5,6,7,8,9,10,11);(H2,1,2,3,4)

Standard InChI Key:  KYYLASPNTMEZTB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.3632   -7.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783   -6.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -5.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -6.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8623   -7.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5767   -6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912   -7.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5767   -6.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8623   -5.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8623   -4.8777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -8.4857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -7.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -7.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -9.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -9.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  5  1  1  0
  2  3  2  0
  4  3  1  0
  5  4  1  0
  4 10  2  0
  5  6  2  0
  7  6  1  0
  7  8  1  0
  7  9  2  0
 10  9  1  0
 10 11  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 12 16  1  0
M  END

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: 150.15

Molecular Weight (Monoisotopic): 150.0654

AlogP: -0.48

#Rotatable Bonds: ┄

Polar Surface Area: 106.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.77

CX Basic pKa: 6.15

CX LogP: -0.68

CX LogD: -0.71

Aromatic Rings: 2

Heavy Atoms: 11

QED Weighted: 0.47

Np Likeness Score: -0.40

References

1. Young RC, Jones M, Milliner KJ, Rana KK, Ward JG..  (1990)  Purine derivatives as competitive inhibitors of human erythrocyte membrane phosphatidylinositol 4-kinase.,  33  (8): [PMID:2165159] [10.1021/jm00170a005]

Source

Source(1):

• Scientific Literature