1,3-dimethyl-8-(oxan-4-ylmethylamino)-7H-purine-2,6-dione

C13H19N5O3 — CID 63711378

IUPAC1,3-dimethyl-8-(oxan-4-ylmethylamino)-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(NCC3CCOCC3)nc2n(C)c1=O
InChIInChI=1S/C13H19N5O3/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)14-7-8-3-5-21-6-4-8/h8H,3-7H2,1-2H3,(H2,14,15,16)
InChIKeyAJLHZZWPSRKCIU-UHFFFAOYSA-N
MW293.33 g/mol
LogP-0.20
Rot. Bonds3

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

1,3-dimethyl-8-(oxan-4-ylmethylamino)-7H-purine-2,6-dione (PubChem CID 63711378) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1,3-dimethyl-8-(oxan-4-ylmethylamino)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(oxan-4-ylmethylamino)-7H-purine-2,6-dione
PubChem CID63711378
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name1,3-dimethyl-8-(oxan-4-ylmethylamino)-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(NCC3CCOCC3)nc2n(C)c1=O
InChIInChI=1S/C13H19N5O3/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)14-7-8-3-5-21-6-4-8/h8H,3-7H2,1-2H3,(H2,14,15,16)
InChIKeyAJLHZZWPSRKCIU-UHFFFAOYSA-N
XLogP-0.20
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Dpcpx
CID 1329
8-Cyclopentyltheophylline
CID 1917
1H-Purine-2,6-dione, 3,7-dihydro-1,3-bis(2-methylpropyl)-
CID 3048504
8-Isopropyltheophylline
CID 76103
G100
CID 56998
8-Cyclobutyltheophylline
CID 97136
Midaxifylline
CID 3047747
8-Methoxymethyl-3-isobutyl-1-methylxanthine
CID 155806
1h-Purine-2,6-dione, 8-cyclohexyl-3,7-dihydro-1,3-dipropyl-
CID 184691
1H-Purine-2,6-dione, 8-cyclopentyl-3,7-dihydro-3-methyl-1-propyl-
CID 10612507
8-Cyclopentyl-1-methyl-3-propyl-3,7-dihydro-purine-2,6-dione
CID 10754939
2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)amino]butyl acetate
CID 2802526

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(oxan-4-ylmethylamino)-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(oxan-4-ylmethylamino)-7H-purine-2,6-dione (CID 63711378) is 1,3-dimethyl-8-(oxan-4-ylmethylamino)-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(oxan-4-ylmethylamino)-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(oxan-4-ylmethylamino)-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(NCC3CCOCC3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-(oxan-4-ylmethylamino)-7H-purine-2,6-dione?
The InChIKey is AJLHZZWPSRKCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)14-7-8-3-5-21-6-4-8/h8H,3-7H2,1-2H3,(H2,14,15,16).
What are the key properties of 1,3-dimethyl-8-(oxan-4-ylmethylamino)-7H-purine-2,6-dione?
1,3-dimethyl-8-(oxan-4-ylmethylamino)-7H-purine-2,6-dione has a molecular weight of 293.33 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(oxan-4-ylmethylamino)-7H-purine-2,6-dione is sourced from PubChem (CID 63711378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).