9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one

C9H10N4O3 — CID 135508917

IUPAC9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](CO)O1
InChIInChI=1S/C9H10N4O3/c14-2-5-1-6(16-5)13-4-12-7-8(13)10-3-11-9(7)15/h3-6,14H,1-2H2,(H,10,11,15)/t5-,6+/m0/s1
InChIKeyIIDXGOJXHJDDJT-NTSWFWBYSA-N
MW222.20 g/mol
LogP-0.60
Rot. Bonds2

About 9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one

9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one (PubChem CID 135508917) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
PubChem CID135508917
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](CO)O1
InChIInChI=1S/C9H10N4O3/c14-2-5-1-6(16-5)13-4-12-7-8(13)10-3-11-9(7)15/h3-6,14H,1-2H2,(H,10,11,15)/t5-,6+/m0/s1
InChIKeyIIDXGOJXHJDDJT-NTSWFWBYSA-N
XLogP-0.60
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
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,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one
CID 136826771
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162130379
9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135497016
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine
CID 174945828
9-[5-(aminomethyl)oxolan-2-yl]-1H-purin-6-one
CID 146312165
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135398614
9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 172642337
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one (CID 135508917) is 9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](CO)O1.
What is the InChIKey of 9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one?
The InChIKey is IIDXGOJXHJDDJT-NTSWFWBYSA-N. The full InChI is InChI=1S/C9H10N4O3/c14-2-5-1-6(16-5)13-4-12-7-8(13)10-3-11-9(7)15/h3-6,14H,1-2H2,(H,10,11,15)/t5-,6+/m0/s1.
What are the key properties of 9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one?
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one has a molecular weight of 222.20 g/mol, XLogP of -0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135508917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).