1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione

C10H14N4O3 — CID 15297348

IUPAC1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(CC(C)(C)O)c(=O)c2[nH]cnc21
InChIInChI=1S/C10H14N4O3/c1-10(2,17)4-14-8(15)6-7(12-5-11-6)13(3)9(14)16/h5,17H,4H2,1-3H3,(H,11,12)
InChIKeyYLPVVPIUKDRQND-UHFFFAOYSA-N
MW238.25 g/mol
LogP-0.81
Rot. Bonds2

About 1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione

1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione (PubChem CID 15297348) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione
PubChem CID15297348
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(CC(C)(C)O)c(=O)c2[nH]cnc21
InChIInChI=1S/C10H14N4O3/c1-10(2,17)4-14-8(15)6-7(12-5-11-6)13(3)9(14)16/h5,17H,4H2,1-3H3,(H,11,12)
InChIKeyYLPVVPIUKDRQND-UHFFFAOYSA-N
XLogP-0.81
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione (CID 15297348) is 1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione is Cn1c(=O)n(CC(C)(C)O)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione?
The InChIKey is YLPVVPIUKDRQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-10(2,17)4-14-8(15)6-7(12-5-11-6)13(3)9(14)16/h5,17H,4H2,1-3H3,(H,11,12).
What are the key properties of 1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione?
1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 238.25 g/mol, XLogP of -0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 15297348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).