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(3R,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydrofuran-3-ol
ID: ALA1823508
PubChem CID: 54768281
Max Phase: Preclinical
Molecular Formula: C9H11N5O2
Molecular Weight: 221.22
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)CO1
Standard InChI: InChI=1S/C9H11N5O2/c10-8-7-9(12-3-11-8)14(4-13-7)6-1-5(15)2-16-6/h3-6,15H,1-2H2,(H2,10,11,12)/t5-,6-/m1/s1
Standard InChI Key: CMOBHDZXOVIZAS-PHDIDXHHSA-N
Molfile:
RDKit 2D
16 18 0 0 0 0 0 0 0 0999 V2000
9.9343 0.0690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5294 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8489 -0.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1975 -0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4761 -1.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2998 -1.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0126 -2.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1966 1.3785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5887 0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9178 0.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7535 0.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3701 -0.3820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1546 -0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3189 0.6896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6987 1.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8613 2.0474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
10 8 1 0
8 9 2 0
9 1 1 0
10 11 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 2 1 0
2 1 1 1
5 7 1 1
10 15 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
1 11 1 0
15 16 1 0
M END
Associated Targets(Human)
Associated Targets(non-human)
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: 221.22 | Molecular Weight (Monoisotopic): 221.0913 | AlogP: -0.31 | #Rotatable Bonds: 1 |
Polar Surface Area: 99.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 3.96 | CX LogP: -0.56 | CX LogD: -0.56 |
Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.68 | Np Likeness Score: 0.49 |
References
1. Toti KS, Derudas M, McGuigan C, Balzarini J, Van Calenbergh S.. (2011) Synthesis and antiviral evaluation of α-L-2'-deoxythreofuranosyl nucleosides., 46 (9): [PMID:21664010] [10.1016/j.ejmech.2011.05.036] |