5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid

C13H17N5O5 — CID 123507225

IUPAC5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid
SMILESCC(C)(O)OC1CC(n2cnc3c(N)ncnc32)OC1C(=O)O
InChIInChI=1S/C13H17N5O5/c1-13(2,21)23-6-3-7(22-9(6)12(19)20)18-5-17-8-10(14)15-4-16-11(8)18/h4-7,9,21H,3H2,1-2H3,(H,19,20)(H2,14,15,16)
InChIKeyYNLHPFQKCDFLJM-UHFFFAOYSA-N
MW323.31 g/mol
LogP-0.11
Rot. Bonds4

About 5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid

5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid (PubChem CID 123507225) has the molecular formula C13H17N5O5 and a molecular weight of 323.31 g/mol. Its IUPAC name is 5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid
PubChem CID123507225
Molecular FormulaC13H17N5O5
Molecular Weight323.31 g/mol
Exact Mass323.12
IUPAC Name5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid
SMILESCC(C)(O)OC1CC(n2cnc3c(N)ncnc32)OC1C(=O)O
InChIInChI=1S/C13H17N5O5/c1-13(2,21)23-6-3-7(22-9(6)12(19)20)18-5-17-8-10(14)15-4-16-11(8)18/h4-7,9,21H,3H2,1-2H3,(H,19,20)(H2,14,15,16)
InChIKeyYNLHPFQKCDFLJM-UHFFFAOYSA-N
XLogP-0.11
TPSA145.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-0.11
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

2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol
CID 173380354
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] prop-2-enoate
CID 10402813
tert-butyl 2-[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 66830993
9-[(2R,5R)-5-methyl-4-(2,2,2-tribromoethoxy)oxolan-2-yl]purin-6-amine
CID 67640585
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 10320127
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
(2S)-2-amino-4-[[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 54173585
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-methyl-4-(trideuteriomethoxy)oxolane-2-carboxylic acid
CID 165011489
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate
CID 172874709
[(1S,2S,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl] 2,2-dimethylpropanoate
CID 11142243
[5-(6-aminopurin-9-yl)oxolan-2-yl]methanetriol
CID 167504350

Frequently Asked Questions

What is the IUPAC name of 5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid?
The IUPAC name of 5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid (CID 123507225) is 5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid.
What is the SMILES notation for 5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid?
The canonical SMILES for 5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid is CC(C)(O)OC1CC(n2cnc3c(N)ncnc32)OC1C(=O)O.
What is the InChIKey of 5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid?
The InChIKey is YNLHPFQKCDFLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O5/c1-13(2,21)23-6-3-7(22-9(6)12(19)20)18-5-17-8-10(14)15-4-16-11(8)18/h4-7,9,21H,3H2,1-2H3,(H,19,20)(H2,14,15,16).
What are the key properties of 5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid?
5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid has a molecular weight of 323.31 g/mol, XLogP of -0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid is sourced from PubChem (CID 123507225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).