2-(hydroxymethyl)-5-(6-methylpurin-9-yl)-4-(2-prop-2-enoxyethoxy)oxolan-3-ol

C16H22N4O5 — CID 166955749

IUPAC2-(hydroxymethyl)-5-(6-methylpurin-9-yl)-4-(2-prop-2-enoxyethoxy)oxolan-3-ol
SMILESC=CCOCCOC1C(O)C(CO)OC1n1cnc2c(C)ncnc21
InChIInChI=1S/C16H22N4O5/c1-3-4-23-5-6-24-14-13(22)11(7-21)25-16(14)20-9-19-12-10(2)17-8-18-15(12)20/h3,8-9,11,13-14,16,21-22H,1,4-7H2,2H3
InChIKeyZWGXKLVGTYUXDC-UHFFFAOYSA-N
MW350.38 g/mol
LogP-0.03
Rot. Bonds8

About 2-(hydroxymethyl)-5-(6-methylpurin-9-yl)-4-(2-prop-2-enoxyethoxy)oxolan-3-ol

2-(hydroxymethyl)-5-(6-methylpurin-9-yl)-4-(2-prop-2-enoxyethoxy)oxolan-3-ol (PubChem CID 166955749) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-(6-methylpurin-9-yl)-4-(2-prop-2-enoxyethoxy)oxolan-3-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-(6-methylpurin-9-yl)-4-(2-prop-2-enoxyethoxy)oxolan-3-ol
PubChem CID166955749
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name2-(hydroxymethyl)-5-(6-methylpurin-9-yl)-4-(2-prop-2-enoxyethoxy)oxolan-3-ol
SMILESC=CCOCCOC1C(O)C(CO)OC1n1cnc2c(C)ncnc21
InChIInChI=1S/C16H22N4O5/c1-3-4-23-5-6-24-14-13(22)11(7-21)25-16(14)20-9-19-12-10(2)17-8-18-15(12)20/h3,8-9,11,13-14,16,21-22H,1,4-7H2,2H3
InChIKeyZWGXKLVGTYUXDC-UHFFFAOYSA-N
XLogP-0.03
TPSA111.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde
CID 91595497
(2R,5R)-5-(6-aminopurin-9-yl)-4-ethenoxy-2-(hydroxymethyl)oxolan-3-ol
CID 69487716
[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypochlorite
CID 57013856
(4R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol
CID 167072676
(3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(6-prop-2-enoxypurin-9-yl)oxolan-3-ol
CID 146249834
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]propanenitrile
CID 91559286
(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
CID 58940512
(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol
CID 46181794
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol
CID 22885207
methyl 2-[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetate
CID 118146023
[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-dimethyl-prop-2-enylazanium
CID 54195763

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-(6-methylpurin-9-yl)-4-(2-prop-2-enoxyethoxy)oxolan-3-ol?
The IUPAC name of 2-(hydroxymethyl)-5-(6-methylpurin-9-yl)-4-(2-prop-2-enoxyethoxy)oxolan-3-ol (CID 166955749) is 2-(hydroxymethyl)-5-(6-methylpurin-9-yl)-4-(2-prop-2-enoxyethoxy)oxolan-3-ol.
What is the SMILES notation for 2-(hydroxymethyl)-5-(6-methylpurin-9-yl)-4-(2-prop-2-enoxyethoxy)oxolan-3-ol?
The canonical SMILES for 2-(hydroxymethyl)-5-(6-methylpurin-9-yl)-4-(2-prop-2-enoxyethoxy)oxolan-3-ol is C=CCOCCOC1C(O)C(CO)OC1n1cnc2c(C)ncnc21.
What is the InChIKey of 2-(hydroxymethyl)-5-(6-methylpurin-9-yl)-4-(2-prop-2-enoxyethoxy)oxolan-3-ol?
The InChIKey is ZWGXKLVGTYUXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-3-4-23-5-6-24-14-13(22)11(7-21)25-16(14)20-9-19-12-10(2)17-8-18-15(12)20/h3,8-9,11,13-14,16,21-22H,1,4-7H2,2H3.
What are the key properties of 2-(hydroxymethyl)-5-(6-methylpurin-9-yl)-4-(2-prop-2-enoxyethoxy)oxolan-3-ol?
2-(hydroxymethyl)-5-(6-methylpurin-9-yl)-4-(2-prop-2-enoxyethoxy)oxolan-3-ol has a molecular weight of 350.38 g/mol, XLogP of -0.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-(6-methylpurin-9-yl)-4-(2-prop-2-enoxyethoxy)oxolan-3-ol is sourced from PubChem (CID 166955749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).