8,8-bis(cyclopropylmethyl)-3H-purine-2,6-dione

C13H16N4O2 — CID 150064882

IUPAC8,8-bis(cyclopropylmethyl)-3H-purine-2,6-dione
SMILESO=c1[nH]c(=O)c2c([nH]1)=NC(CC1CC1)(CC1CC1)N=2
InChIInChI=1S/C13H16N4O2/c18-11-9-10(14-12(19)15-11)17-13(16-9,5-7-1-2-7)6-8-3-4-8/h7-8H,1-6H2,(H2,14,15,17,18,19)
InChIKeyDOBLSSHCDHSFFH-UHFFFAOYSA-N
MW260.30 g/mol
LogP-0.39
Rot. Bonds4

About 8,8-bis(cyclopropylmethyl)-3H-purine-2,6-dione

8,8-bis(cyclopropylmethyl)-3H-purine-2,6-dione (PubChem CID 150064882) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 8,8-bis(cyclopropylmethyl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name8,8-bis(cyclopropylmethyl)-3H-purine-2,6-dione
PubChem CID150064882
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name8,8-bis(cyclopropylmethyl)-3H-purine-2,6-dione
SMILESO=c1[nH]c(=O)c2c([nH]1)=NC(CC1CC1)(CC1CC1)N=2
InChIInChI=1S/C13H16N4O2/c18-11-9-10(14-12(19)15-11)17-13(16-9,5-7-1-2-7)6-8-3-4-8/h7-8H,1-6H2,(H2,14,15,17,18,19)
InChIKeyDOBLSSHCDHSFFH-UHFFFAOYSA-N
XLogP-0.39
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8,8-bis(2-methylpropyl)-3H-purine-2,6-dione
CID 151583212
8,8-dibutyl-3H-purine-2,6-dione
CID 151980833

Frequently Asked Questions

What is the IUPAC name of 8,8-bis(cyclopropylmethyl)-3H-purine-2,6-dione?
The IUPAC name of 8,8-bis(cyclopropylmethyl)-3H-purine-2,6-dione (CID 150064882) is 8,8-bis(cyclopropylmethyl)-3H-purine-2,6-dione.
What is the SMILES notation for 8,8-bis(cyclopropylmethyl)-3H-purine-2,6-dione?
The canonical SMILES for 8,8-bis(cyclopropylmethyl)-3H-purine-2,6-dione is O=c1[nH]c(=O)c2c([nH]1)=NC(CC1CC1)(CC1CC1)N=2.
What is the InChIKey of 8,8-bis(cyclopropylmethyl)-3H-purine-2,6-dione?
The InChIKey is DOBLSSHCDHSFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c18-11-9-10(14-12(19)15-11)17-13(16-9,5-7-1-2-7)6-8-3-4-8/h7-8H,1-6H2,(H2,14,15,17,18,19).
What are the key properties of 8,8-bis(cyclopropylmethyl)-3H-purine-2,6-dione?
8,8-bis(cyclopropylmethyl)-3H-purine-2,6-dione has a molecular weight of 260.30 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-bis(cyclopropylmethyl)-3H-purine-2,6-dione is sourced from PubChem (CID 150064882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).