3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione

C21H26N4O6 — CID 46876162

IUPAC3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H26N4O6/c1-2-3-9-23-19(29)15-18(24(21(23)30)10-13-7-5-4-6-8-13)22-12-25(15)20-17(28)16(27)14(11-26)31-20/h4-8,12,14,16-17,20,26-28H,2-3,9-11H2,1H3/t14-,16-,17-,20?/m1/s1
InChIKeyXOWSUZTZJZESHK-FIALEDGQSA-N
MW430.46 g/mol
LogP-0.18
Rot. Bonds7

About 3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione

3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione (PubChem CID 46876162) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione
PubChem CID46876162
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H26N4O6/c1-2-3-9-23-19(29)15-18(24(21(23)30)10-13-7-5-4-6-8-13)22-12-25(15)20-17(28)16(27)14(11-26)31-20/h4-8,12,14,16-17,20,26-28H,2-3,9-11H2,1H3/t14-,16-,17-,20?/m1/s1
InChIKeyXOWSUZTZJZESHK-FIALEDGQSA-N
XLogP-0.18
TPSA131.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

3-benzyl-7-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3870176
8-(2-Methoxyethoxy)-1,3-dimethyl-7-(2-PH-ethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 654020
8-(2-Ethoxyethoxy)-1,3-dimethyl-7-(2-PH-ethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 655383
7-Benzyl Guanine Monophosphate
CID 135566346
1,7-Dibenzyl-3-methyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione
CID 658802
[(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
Guanosine, N-(4-butylphenyl)-2'-deoxy-
CID 135537671
7-(2,3-Dihydroxypropyl)-1,3-DI-ME-8-(3-toluidino)3,7-dihydro-1H-purine-2,6-dione
CID 647996
8-(2-Ethoxyethoxy)-1,3-dimethyl-7-(4-ME-benzyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3152879
8-(2-Methoxyethoxy)-1,3-dimethyl-7-(1-PH-ethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3152882
5'-O-(benzylcarbamoyl)guanosine
CID 139030472
PET-cGMP
CID 11857870

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione?
The IUPAC name of 3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione (CID 46876162) is 3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione is CCCCn1c(=O)c2c(ncn2C2O[C@H](CO)[C@@H](O)[C@H]2O)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione?
The InChIKey is XOWSUZTZJZESHK-FIALEDGQSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-2-3-9-23-19(29)15-18(24(21(23)30)10-13-7-5-4-6-8-13)22-12-25(15)20-17(28)16(27)14(11-26)31-20/h4-8,12,14,16-17,20,26-28H,2-3,9-11H2,1H3/t14-,16-,17-,20?/m1/s1.
What are the key properties of 3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione?
3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione has a molecular weight of 430.46 g/mol, XLogP of -0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione is sourced from PubChem (CID 46876162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).