1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-one

C24H24N4O5 — CID 10072342

IUPAC1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-one
SMILESO=c1c2ncn([C@@H]3O[C@H](COCc4ccccc4)[C@@H](O)[C@H]3O)c2ncn1Cc1ccccc1
InChIInChI=1S/C24H24N4O5/c29-20-18(13-32-12-17-9-5-2-6-10-17)33-24(21(20)30)28-15-25-19-22(28)26-14-27(23(19)31)11-16-7-3-1-4-8-16/h1-10,14-15,18,20-21,24,29-30H,11-13H2/t18-,20-,21-,24-/m1/s1
InChIKeyHJXJHDPTLPBWQO-UMCMBGNQSA-N
MW448.48 g/mol
LogP1.48
Rot. Bonds7

About 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-one

1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-one (PubChem CID 10072342) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-one.

Molecular Properties

Compound Name1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-one
PubChem CID10072342
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-one
SMILESO=c1c2ncn([C@@H]3O[C@H](COCc4ccccc4)[C@@H](O)[C@H]3O)c2ncn1Cc1ccccc1
InChIInChI=1S/C24H24N4O5/c29-20-18(13-32-12-17-9-5-2-6-10-17)33-24(21(20)30)28-15-25-19-22(28)26-14-27(23(19)31)11-16-7-3-1-4-8-16/h1-10,14-15,18,20-21,24,29-30H,11-13H2/t18-,20-,21-,24-/m1/s1
InChIKeyHJXJHDPTLPBWQO-UMCMBGNQSA-N
XLogP1.48
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-one with MolForge

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Related Compounds

7-Benzyl Guanine Monophosphate
CID 135566346
[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136138688
9-[(2R,3R,4S,5R)-3-hydroxy-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136195725
5'-O-(benzylcarbamoyl)guanosine
CID 139030472
PET-cGMP
CID 11857870
9-[(2R,3R,4R,5R)-4-hydroxy-3-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136183879
GP 531
CID 164444
6H-Purin-6-one, 2-amino-1,9-dihydro-9-[[1-(hydroxymethyl)-2-(phenylmethoxy)ethoxy]methyl]-
CID 135465634
7-[2,3-Bis(phenylmethoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 2815004
1-(cyclohexyl)methyl-5''-O-tritylinosine
CID 16082760
1-(cyclopropyl)methyl-5''-O-tritylinosine
CID 16082776
3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione
CID 46876162

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-one?
The IUPAC name of 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-one (CID 10072342) is 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-one.
What is the SMILES notation for 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-one?
The canonical SMILES for 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-one is O=c1c2ncn([C@@H]3O[C@H](COCc4ccccc4)[C@@H](O)[C@H]3O)c2ncn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-one?
The InChIKey is HJXJHDPTLPBWQO-UMCMBGNQSA-N. The full InChI is InChI=1S/C24H24N4O5/c29-20-18(13-32-12-17-9-5-2-6-10-17)33-24(21(20)30)28-15-25-19-22(28)26-14-27(23(19)31)11-16-7-3-1-4-8-16/h1-10,14-15,18,20-21,24,29-30H,11-13H2/t18-,20-,21-,24-/m1/s1.
What are the key properties of 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-one?
1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-one has a molecular weight of 448.48 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-one is sourced from PubChem (CID 10072342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).