2-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-((mercapto(phosphonooxy)phosphoryloxy)methyl)tetrahydrofuran-2-yl)-7-methyl-9H-purin-1-ium-6-olate

ID: ALA4640985

Chembl Id: CHEMBL4640985

PubChem CID: 156015871

Max Phase: Preclinical

Molecular Formula: C11H17N5O10P2S

Molecular Weight: 473.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[n+]1cn([C@@H]2O[C@H](COP(=O)(S)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21

Standard InChI:  InChI=1S/C11H17N5O10P2S/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(25-10)2-24-28(23,29)26-27(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,29)/t4-,6-,7-,10-,28?/m1/s1

Standard InChI Key:  JUPJHVDBZIVSFN-ALTRSKMRSA-N

Alternative Forms

1. Parent:

   

   ALA4640985

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 473.30

Molecular Weight (Monoisotopic): 473.0171

AlogP: -2.31

#Rotatable Bonds: 6

Polar Surface Area: 226.42

Molecular Species: ACID

HBA: 12

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 0.85

CX Basic pKa: 1.92

CX LogP: -6.70

CX LogD: -8.40

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.15

Np Likeness Score: 1.04

References

1. Golojuch S, Kopcial M, Strzelecka D, Kasprzyk R, Baran N, Sikorski PJ, Kowalska J, Jemielity J..  (2020)  Exploring tryptamine conjugates as pronucleotides of phosphate-modified 7-methylguanine nucleotides targeting cap-dependent translation.,  28  (13): [PMID:32362385] [10.1016/j.bmc.2020.115523]

2. Golojuch S, Kopcial M, Strzelecka D, Kasprzyk R, Baran N, Sikorski PJ, Kowalska J, Jemielity J..  (2020)  Exploring tryptamine conjugates as pronucleotides of phosphate-modified 7-methylguanine nucleotides targeting cap-dependent translation.,  28  (13): [PMID:32362385] [10.1016/j.bmc.2020.115523]

Source

Source(1):

• Scientific Literature