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

C17H20N4O5 — CID 54267272

IUPAC1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one
SMILESO=C1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2NCN1Cc1ccccc1
InChIInChI=1S/C17H20N4O5/c22-7-11-13(23)14(24)17(26-11)21-9-18-12-15(21)19-8-20(16(12)25)6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,19,22-24H,6-8H2/t11-,13-,14-,17-/m1/s1
InChIKeyRHQHVEUKXYTKCM-LSCFUAHRSA-N
MW360.37 g/mol
LogP-0.48
Rot. Bonds4

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

1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one (PubChem CID 54267272) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one.

Molecular Properties

Compound Name1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one
PubChem CID54267272
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one
SMILESO=C1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2NCN1Cc1ccccc1
InChIInChI=1S/C17H20N4O5/c22-7-11-13(23)14(24)17(26-11)21-9-18-12-15(21)19-8-20(16(12)25)6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,19,22-24H,6-8H2/t11-,13-,14-,17-/m1/s1
InChIKeyRHQHVEUKXYTKCM-LSCFUAHRSA-N
XLogP-0.48
TPSA120.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 135599137
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-(3-methylbut-2-enyl)-2,3-dihydropurin-9-yl]oxolane-3,4-diol
CID 136927179
3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol
CID 135440054
2-(hydroxymethyl)-5-(6-piperidin-1-yl-2,3-dihydropurin-9-yl)oxolane-3,4-diol
CID 152978576
1-benzyl-5-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-1-ium-2,4-dione
CID 123637607
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dihydro-1H-purin-6-one
CID 21126088
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70641093
(2S,3S,5R)-2-[4-(benzylamino)imidazo[4,5-c]pyridin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163666924
5-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-1,3,5-triazin-2-one
CID 87109578
(2R,3S,5R)-2-(hydroxymethyl)-5-imidazo[4,5-b]pyridin-3-yloxolane-3,4-diol
CID 162472600
2-amino-3-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-3-ium-6-one
CID 137139939

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one?
The IUPAC name of 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one (CID 54267272) is 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one.
What is the SMILES notation for 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one?
The canonical SMILES for 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one is O=C1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2NCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one?
The InChIKey is RHQHVEUKXYTKCM-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H20N4O5/c22-7-11-13(23)14(24)17(26-11)21-9-18-12-15(21)19-8-20(16(12)25)6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,19,22-24H,6-8H2/t11-,13-,14-,17-/m1/s1.
What are the key properties of 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one?
1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one has a molecular weight of 360.37 g/mol, XLogP of -0.48, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one is sourced from PubChem (CID 54267272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).