9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one

C9H10N4O3Se — CID 136826771

IUPAC9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@H]1C[Se][C@H](CO)O1
InChIInChI=1S/C9H10N4O3Se/c14-1-6-16-5(2-17-6)13-4-12-7-8(13)10-3-11-9(7)15/h3-6,14H,1-2H2,(H,10,11,15)/t5-,6-/m1/s1
InChIKeyYXKMIUWRLJFPHB-PHDIDXHHSA-N
MW301.16 g/mol
LogP-0.91
Rot. Bonds2

About 9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one

9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one (PubChem CID 136826771) has the molecular formula C9H10N4O3Se and a molecular weight of 301.16 g/mol. Its IUPAC name is 9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one
PubChem CID136826771
Molecular FormulaC9H10N4O3Se
Molecular Weight301.16 g/mol
Exact Mass301.99
IUPAC Name9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@H]1C[Se][C@H](CO)O1
InChIInChI=1S/C9H10N4O3Se/c14-1-6-16-5(2-17-6)13-4-12-7-8(13)10-3-11-9(7)15/h3-6,14H,1-2H2,(H,10,11,15)/t5-,6-/m1/s1
InChIKeyYXKMIUWRLJFPHB-PHDIDXHHSA-N
XLogP-0.91
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one
CID 136805617
9-[(2R,3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
CID 138506458
9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135538743
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179
9-[5-(aminomethyl)oxolan-2-yl]-1H-purin-6-one
CID 146312165
9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 141261243

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one (CID 136826771) is 9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@H]1C[Se][C@H](CO)O1.
What is the InChIKey of 9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one?
The InChIKey is YXKMIUWRLJFPHB-PHDIDXHHSA-N. The full InChI is InChI=1S/C9H10N4O3Se/c14-1-6-16-5(2-17-6)13-4-12-7-8(13)10-3-11-9(7)15/h3-6,14H,1-2H2,(H,10,11,15)/t5-,6-/m1/s1.
What are the key properties of 9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one?
9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one has a molecular weight of 301.16 g/mol, XLogP of -0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one is sourced from PubChem (CID 136826771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).