ID: ALA438605

Max Phase: Preclinical

Molecular Formula: C10H15N3O5

Molecular Weight: 257.25

Molecule Type: Small molecule

Representations

Synonyms (3): 2'-C-Mecytosine | 2'-C-Methylcytidine | 2'C-Me-C
Synonyms from Alternative Forms(3):

Canonical SMILES:  C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O

Standard InChI:  InChI=1S/C10H15N3O5/c1-10(17)7(15)5(4-14)18-8(10)13-3-2-6(11)12-9(13)16/h2-3,5,7-8,14-15,17H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,10-/m1/s1

Standard InChI Key:  PPUDLEUZKVJXSZ-VPCXQMTMSA-N

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

Properties

Molecular Weight: 257.25

Molecular Weight (Monoisotopic): 257.1012

AlogP: -2.17

#Rotatable Bonds: 2

Polar Surface Area: 130.83

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.43

CX Basic pKa:

CX LogP: -2.52

CX LogD: -2.52

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.47

Np Likeness Score: 1.77

References

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Source

Source(2):

• Scientific Literature
• SARS-CoV-2 Screening Data 2020-21