5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol

C14H19FN6O3 — CID 141499837

IUPAC5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol
SMILESCN(c1nc(N)nc2c1ncn2C1OCC(O)(O)C1(C)F)C1CC1
InChIInChI=1S/C14H19FN6O3/c1-13(15)11(24-5-14(13,22)23)21-6-17-8-9(20(2)7-3-4-7)18-12(16)19-10(8)21/h6-7,11,22-23H,3-5H2,1-2H3,(H2,16,18,19)
InChIKeyPHWOUUQMKZDYHS-UHFFFAOYSA-N
MW338.34 g/mol
LogP-0.05
Rot. Bonds3

About 5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol

5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol (PubChem CID 141499837) has the molecular formula C14H19FN6O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is 5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol.

Molecular Properties

Compound Name5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol
PubChem CID141499837
Molecular FormulaC14H19FN6O3
Molecular Weight338.34 g/mol
Exact Mass338.15
IUPAC Name5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol
SMILESCN(c1nc(N)nc2c1ncn2C1OCC(O)(O)C1(C)F)C1CC1
InChIInChI=1S/C14H19FN6O3/c1-13(15)11(24-5-14(13,22)23)21-6-17-8-9(20(2)7-3-4-7)18-12(16)19-10(8)21/h6-7,11,22-23H,3-5H2,1-2H3,(H2,16,18,19)
InChIKeyPHWOUUQMKZDYHS-UHFFFAOYSA-N
XLogP-0.05
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-2-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 166877573
(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 122527474
6-N-cyclopropyl-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-N-methylpurine-2,6-diamine
CID 134165947
[(1R,3R,4R,5S)-3-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] phosphono hydrogen phosphate
CID 154993105
2-[2-amino-6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 67431468
propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122527500
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 154993131
[[(2R,3S,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139294631
[(1R,3R,4R,5S)-3-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-oxophosphanium
CID 138492458
(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol
CID 90085246
(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165851
[(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 139294621

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol?
The IUPAC name of 5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol (CID 141499837) is 5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol.
What is the SMILES notation for 5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol?
The canonical SMILES for 5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol is CN(c1nc(N)nc2c1ncn2C1OCC(O)(O)C1(C)F)C1CC1.
What is the InChIKey of 5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol?
The InChIKey is PHWOUUQMKZDYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN6O3/c1-13(15)11(24-5-14(13,22)23)21-6-17-8-9(20(2)7-3-4-7)18-12(16)19-10(8)21/h6-7,11,22-23H,3-5H2,1-2H3,(H2,16,18,19).
What are the key properties of 5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol?
5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol has a molecular weight of 338.34 g/mol, XLogP of -0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol is sourced from PubChem (CID 141499837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).