1-methyl-8-pyrrolidin-1-yl-3,7-dihydropurine-2,6-dione

C10H13N5O2 — CID 167861908

IUPAC1-methyl-8-pyrrolidin-1-yl-3,7-dihydropurine-2,6-dione
SMILESCn1c(=O)[nH]c2nc(N3CCCC3)[nH]c2c1=O
InChIInChI=1S/C10H13N5O2/c1-14-8(16)6-7(13-10(14)17)12-9(11-6)15-4-2-3-5-15/h2-5H2,1H3,(H,11,12)(H,13,17)
InChIKeyYDRSNBWULBXVTR-UHFFFAOYSA-N
MW235.25 g/mol
LogP-0.45
Rot. Bonds1

About 1-methyl-8-pyrrolidin-1-yl-3,7-dihydropurine-2,6-dione

1-methyl-8-pyrrolidin-1-yl-3,7-dihydropurine-2,6-dione (PubChem CID 167861908) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 1-methyl-8-pyrrolidin-1-yl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-methyl-8-pyrrolidin-1-yl-3,7-dihydropurine-2,6-dione
PubChem CID167861908
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name1-methyl-8-pyrrolidin-1-yl-3,7-dihydropurine-2,6-dione
SMILESCn1c(=O)[nH]c2nc(N3CCCC3)[nH]c2c1=O
InChIInChI=1S/C10H13N5O2/c1-14-8(16)6-7(13-10(14)17)12-9(11-6)15-4-2-3-5-15/h2-5H2,1H3,(H,11,12)(H,13,17)
InChIKeyYDRSNBWULBXVTR-UHFFFAOYSA-N
XLogP-0.45
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-pyrrolidin-1-yl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-methyl-8-pyrrolidin-1-yl-3,7-dihydropurine-2,6-dione (CID 167861908) is 1-methyl-8-pyrrolidin-1-yl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-methyl-8-pyrrolidin-1-yl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-methyl-8-pyrrolidin-1-yl-3,7-dihydropurine-2,6-dione is Cn1c(=O)[nH]c2nc(N3CCCC3)[nH]c2c1=O.
What is the InChIKey of 1-methyl-8-pyrrolidin-1-yl-3,7-dihydropurine-2,6-dione?
The InChIKey is YDRSNBWULBXVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-14-8(16)6-7(13-10(14)17)12-9(11-6)15-4-2-3-5-15/h2-5H2,1H3,(H,11,12)(H,13,17).
What are the key properties of 1-methyl-8-pyrrolidin-1-yl-3,7-dihydropurine-2,6-dione?
1-methyl-8-pyrrolidin-1-yl-3,7-dihydropurine-2,6-dione has a molecular weight of 235.25 g/mol, XLogP of -0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-pyrrolidin-1-yl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 167861908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).