8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione

C16H22N4O2 — CID 5461877

IUPAC8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n([11CH3])c(=O)c2[nH]c(C(C3CC3)C3CC3)nc21
InChIInChI=1S/C16H22N4O2/c1-3-8-20-14-12(15(21)19(2)16(20)22)17-13(18-14)11(9-4-5-9)10-6-7-10/h9-11H,3-8H2,1-2H3,(H,17,18)/i2-1
InChIKeyRGDOXQAJXVTNRP-JVVVGQRLSA-N
MW301.38 g/mol
LogP1.74
Rot. Bonds5

About 8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione

8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione (PubChem CID 5461877) has the molecular formula C16H22N4O2 and a molecular weight of 301.38 g/mol. Its IUPAC name is 8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione
PubChem CID5461877
Molecular FormulaC16H22N4O2
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n([11CH3])c(=O)c2[nH]c(C(C3CC3)C3CC3)nc21
InChIInChI=1S/C16H22N4O2/c1-3-8-20-14-12(15(21)19(2)16(20)22)17-13(18-14)11(9-4-5-9)10-6-7-10/h9-11H,3-8H2,1-2H3,(H,17,18)/i2-1
InChIKeyRGDOXQAJXVTNRP-JVVVGQRLSA-N
XLogP1.74
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione (CID 5461877) is 8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione is CCCn1c(=O)n([11CH3])c(=O)c2[nH]c(C(C3CC3)C3CC3)nc21.
What is the InChIKey of 8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione?
The InChIKey is RGDOXQAJXVTNRP-JVVVGQRLSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-3-8-20-14-12(15(21)19(2)16(20)22)17-13(18-14)11(9-4-5-9)10-6-7-10/h9-11H,3-8H2,1-2H3,(H,17,18)/i2-1.
What are the key properties of 8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione?
8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione has a molecular weight of 301.38 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 5461877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).