9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine

C15H16N8O4 — CID 174945828

IUPAC9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine
SMILESO=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.c1ncc2[nH]cnc2n1
InChIInChI=1S/C10H12N4O4.C5H4N4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17;1-4-5(8-2-6-1)9-3-7-4/h3-7,15-16H,1-2H2,(H,11,12,17);1-3H,(H,6,7,8,9)/t5-,6+,7+;/m0./s1
InChIKeyXCGRFJHVIQGOBQ-VWZUFWLJSA-N
MW372.35 g/mol
LogP-0.89
Rot. Bonds2

About 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine (PubChem CID 174945828) has the molecular formula C15H16N8O4 and a molecular weight of 372.35 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine.

Molecular Properties

Compound Name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine
PubChem CID174945828
Molecular FormulaC15H16N8O4
Molecular Weight372.35 g/mol
Exact Mass372.13
IUPAC Name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine
SMILESO=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.c1ncc2[nH]cnc2n1
InChIInChI=1S/C10H12N4O4.C5H4N4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17;1-4-5(8-2-6-1)9-3-7-4/h3-7,15-16H,1-2H2,(H,11,12,17);1-3H,(H,6,7,8,9)/t5-,6+,7+;/m0./s1
InChIKeyXCGRFJHVIQGOBQ-VWZUFWLJSA-N
XLogP-0.89
TPSA167.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine with MolForge

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Related Compounds

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-[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
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine
CID 174610820
9-[(2R,5R)-5-(azidomethyl)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 172642337
7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135692532
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135398614
2'-Deoxyinosine-5'-phosphate sodium
CID 135705215
9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one
CID 135511845
9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135497016
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;7H-purine
CID 174588439

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine?
The IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine (CID 174945828) is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine.
What is the SMILES notation for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine?
The canonical SMILES for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine is O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.c1ncc2[nH]cnc2n1.
What is the InChIKey of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine?
The InChIKey is XCGRFJHVIQGOBQ-VWZUFWLJSA-N. The full InChI is InChI=1S/C10H12N4O4.C5H4N4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17;1-4-5(8-2-6-1)9-3-7-4/h3-7,15-16H,1-2H2,(H,11,12,17);1-3H,(H,6,7,8,9)/t5-,6+,7+;/m0./s1.
What are the key properties of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine?
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine has a molecular weight of 372.35 g/mol, XLogP of -0.89, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine is sourced from PubChem (CID 174945828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).