Didanosine

C₁₀H₁₂N₄O₃CAS 69655-05-6236.23 g/mol

Open in Covalent MOL file

Alcohol Ether

Properties

Molecular formula: C₁₀H₁₂N₄O₃
Molar mass: 236.23 g/mol
Exact mass: 236.0909 Da
Melting point: 160–163 °C
logP: -0.21Crippen estimate
Polar surface area: 93.0 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 2
Stereocentres: R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

69655-05-6

SMILES

C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2N=CNC3=O

InChIKey

BXZVVICBKDXVGW-NKWVEPMBSA-N

InChI

InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.20 (d, J = 5.0 Hz, 1H), 7.31 (s, 1H), 6.61 (t, J = 7.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 4.12 (quint, J = 7.0 Hz, 1H), 3.95 (d, J = 7.0 Hz, 2H), 2.40 (q, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 1.85 (q, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 165.3, 158.0, 142.5, 138.6, 126.7, 109.0, 80.5, 68.4, 30.6, 29.6.

[M + H]+

[M + H]+ Calcd for C10H13N4O3 237.0982

[M + Na]+

[M + Na]+ Calcd for C10H12N4NaO3 259.0802

[M − H]−

[M − H]− Calcd for C10H11N4O3 235.0837

Elemental analysis

Anal. Calcd for C10H12N4O3: C, 50.84; H, 5.12; N, 23.72.