8-(2-hydroxyethylamino)-1,3-dimethyl-7-(oxan-4-ylmethyl)purine-2,6-dione

C15H23N5O4 — CID 166527756

IUPAC8-(2-hydroxyethylamino)-1,3-dimethyl-7-(oxan-4-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCO)n2CC2CCOCC2)n(C)c1=O
InChIInChI=1S/C15H23N5O4/c1-18-12-11(13(22)19(2)15(18)23)20(14(17-12)16-5-6-21)9-10-3-7-24-8-4-10/h10,21H,3-9H2,1-2H3,(H,16,17)
InChIKeyZYQMBUCGZLFRHP-UHFFFAOYSA-N
MW337.38 g/mol
LogP-0.74
Rot. Bonds5

About 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(oxan-4-ylmethyl)purine-2,6-dione

8-(2-hydroxyethylamino)-1,3-dimethyl-7-(oxan-4-ylmethyl)purine-2,6-dione (PubChem CID 166527756) has the molecular formula C15H23N5O4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(oxan-4-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(2-hydroxyethylamino)-1,3-dimethyl-7-(oxan-4-ylmethyl)purine-2,6-dione
PubChem CID166527756
Molecular FormulaC15H23N5O4
Molecular Weight337.38 g/mol
Exact Mass337.18
IUPAC Name8-(2-hydroxyethylamino)-1,3-dimethyl-7-(oxan-4-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCO)n2CC2CCOCC2)n(C)c1=O
InChIInChI=1S/C15H23N5O4/c1-18-12-11(13(22)19(2)15(18)23)20(14(17-12)16-5-6-21)9-10-3-7-24-8-4-10/h10,21H,3-9H2,1-2H3,(H,16,17)
InChIKeyZYQMBUCGZLFRHP-UHFFFAOYSA-N
XLogP-0.74
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(oxan-4-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(oxan-4-ylmethyl)purine-2,6-dione (CID 166527756) is 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(oxan-4-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(oxan-4-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(oxan-4-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(NCCO)n2CC2CCOCC2)n(C)c1=O.
What is the InChIKey of 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(oxan-4-ylmethyl)purine-2,6-dione?
The InChIKey is ZYQMBUCGZLFRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O4/c1-18-12-11(13(22)19(2)15(18)23)20(14(17-12)16-5-6-21)9-10-3-7-24-8-4-10/h10,21H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(oxan-4-ylmethyl)purine-2,6-dione?
8-(2-hydroxyethylamino)-1,3-dimethyl-7-(oxan-4-ylmethyl)purine-2,6-dione has a molecular weight of 337.38 g/mol, XLogP of -0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(oxan-4-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 166527756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).