8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione

C20H30N4O3 — CID 11995651

IUPAC8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C34CCC(CO)(CC3)CC4)nc2n(CCC)c1=O
InChIInChI=1S/C20H30N4O3/c1-3-11-23-15-14(16(26)24(12-4-2)18(23)27)21-17(22-15)20-8-5-19(13-25,6-9-20)7-10-20/h25H,3-13H2,1-2H3,(H,21,22)
InChIKeyVXNGWYZIFXWTDN-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.29
Rot. Bonds6

About 8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11995651) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11995651
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C34CCC(CO)(CC3)CC4)nc2n(CCC)c1=O
InChIInChI=1S/C20H30N4O3/c1-3-11-23-15-14(16(26)24(12-4-2)18(23)27)21-17(22-15)20-8-5-19(13-25,6-9-20)7-10-20/h25H,3-13H2,1-2H3,(H,21,22)
InChIKeyVXNGWYZIFXWTDN-UHFFFAOYSA-N
XLogP2.29
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 11995651) is 8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(C34CCC(CO)(CC3)CC4)nc2n(CCC)c1=O.
What is the InChIKey of 8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is VXNGWYZIFXWTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-3-11-23-15-14(16(26)24(12-4-2)18(23)27)21-17(22-15)20-8-5-19(13-25,6-9-20)7-10-20/h25H,3-13H2,1-2H3,(H,21,22).
What are the key properties of 8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 374.49 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11995651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).