3,7-dibenzyl-1-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropyl]purine-2,6-dione

C26H29N5O3 — CID 51933459

IUPAC3,7-dibenzyl-1-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c(=O)n1C[C@@H](O)CN1CCCC1
InChIInChI=1S/C26H29N5O3/c32-22(17-28-13-7-8-14-28)18-31-25(33)23-24(27-19-29(23)15-20-9-3-1-4-10-20)30(26(31)34)16-21-11-5-2-6-12-21/h1-6,9-12,19,22,32H,7-8,13-18H2/t22-/m0/s1
InChIKeyXZBYIALSFIPNEA-QFIPXVFZSA-N
MW459.55 g/mol
LogP1.91
Rot. Bonds8

About 3,7-dibenzyl-1-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropyl]purine-2,6-dione

3,7-dibenzyl-1-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropyl]purine-2,6-dione (PubChem CID 51933459) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3,7-dibenzyl-1-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dibenzyl-1-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropyl]purine-2,6-dione
PubChem CID51933459
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name3,7-dibenzyl-1-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c(=O)n1C[C@@H](O)CN1CCCC1
InChIInChI=1S/C26H29N5O3/c32-22(17-28-13-7-8-14-28)18-31-25(33)23-24(27-19-29(23)15-20-9-3-1-4-10-20)30(26(31)34)16-21-11-5-2-6-12-21/h1-6,9-12,19,22,32H,7-8,13-18H2/t22-/m0/s1
InChIKeyXZBYIALSFIPNEA-QFIPXVFZSA-N
XLogP1.91
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3,7-dibenzyl-1-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropyl]purine-2,6-dione with MolForge

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Related Compounds

(2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile
CID 51927585
3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
CID 17471379
3,7-dibenzyl-1-[(3,4-dichlorophenyl)methyl]purine-2,6-dione
CID 3974517
3-benzyl-7-(furan-2-ylmethyl)-1-[(2R)-2-hydroxy-2-phenylethyl]purine-2,6-dione
CID 51929548
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 3974350
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide
CID 41388019
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753
3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
CID 112818073
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960
7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
CID 142022461
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 112817918

Frequently Asked Questions

What is the IUPAC name of 3,7-dibenzyl-1-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropyl]purine-2,6-dione?
The IUPAC name of 3,7-dibenzyl-1-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropyl]purine-2,6-dione (CID 51933459) is 3,7-dibenzyl-1-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dibenzyl-1-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropyl]purine-2,6-dione?
The canonical SMILES for 3,7-dibenzyl-1-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropyl]purine-2,6-dione is O=c1c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c(=O)n1C[C@@H](O)CN1CCCC1.
What is the InChIKey of 3,7-dibenzyl-1-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropyl]purine-2,6-dione?
The InChIKey is XZBYIALSFIPNEA-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N5O3/c32-22(17-28-13-7-8-14-28)18-31-25(33)23-24(27-19-29(23)15-20-9-3-1-4-10-20)30(26(31)34)16-21-11-5-2-6-12-21/h1-6,9-12,19,22,32H,7-8,13-18H2/t22-/m0/s1.
What are the key properties of 3,7-dibenzyl-1-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropyl]purine-2,6-dione?
3,7-dibenzyl-1-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropyl]purine-2,6-dione has a molecular weight of 459.55 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibenzyl-1-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropyl]purine-2,6-dione is sourced from PubChem (CID 51933459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).