1,3,7-trimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione

C13H19N5O3 — CID 2962707

IUPAC1,3,7-trimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCC3CCCO3)n2C)n(C)c1=O
InChIInChI=1S/C13H19N5O3/c1-16-9-10(17(2)13(20)18(3)11(9)19)15-12(16)14-7-8-5-4-6-21-8/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyJSLHBFZXHVPNNU-UHFFFAOYSA-N
MW293.33 g/mol
LogP-0.44
Rot. Bonds3

About 1,3,7-trimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione

1,3,7-trimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione (PubChem CID 2962707) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione
PubChem CID2962707
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name1,3,7-trimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCC3CCCO3)n2C)n(C)c1=O
InChIInChI=1S/C13H19N5O3/c1-16-9-10(17(2)13(20)18(3)11(9)19)15-12(16)14-7-8-5-4-6-21-8/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyJSLHBFZXHVPNNU-UHFFFAOYSA-N
XLogP-0.44
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione (CID 2962707) is 1,3,7-trimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione is Cn1c(=O)c2c(nc(NCC3CCCO3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione?
The InChIKey is JSLHBFZXHVPNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-16-9-10(17(2)13(20)18(3)11(9)19)15-12(16)14-7-8-5-4-6-21-8/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 1,3,7-trimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione?
1,3,7-trimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione has a molecular weight of 293.33 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione is sourced from PubChem (CID 2962707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).