8-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)-7-(phenylmethoxymethyl)-1,3-dipropylpurine-2,6-dione

C26H34N4O4 — CID 18173054

IUPAC8-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)-7-(phenylmethoxymethyl)-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(C3CC4CC(O)C3C4)n2COCc2ccccc2)n(CCC)c1=O
InChIInChI=1S/C26H34N4O4/c1-3-10-28-24-22(25(32)29(11-4-2)26(28)33)30(16-34-15-17-8-6-5-7-9-17)23(27-24)20-13-18-12-19(20)21(31)14-18/h5-9,18-21,31H,3-4,10-16H2,1-2H3
InChIKeyMGJWFJCJTLSKAK-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.23
Rot. Bonds9

About 8-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)-7-(phenylmethoxymethyl)-1,3-dipropylpurine-2,6-dione

8-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)-7-(phenylmethoxymethyl)-1,3-dipropylpurine-2,6-dione (PubChem CID 18173054) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 8-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)-7-(phenylmethoxymethyl)-1,3-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name8-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)-7-(phenylmethoxymethyl)-1,3-dipropylpurine-2,6-dione
PubChem CID18173054
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name8-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)-7-(phenylmethoxymethyl)-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(C3CC4CC(O)C3C4)n2COCc2ccccc2)n(CCC)c1=O
InChIInChI=1S/C26H34N4O4/c1-3-10-28-24-22(25(32)29(11-4-2)26(28)33)30(16-34-15-17-8-6-5-7-9-17)23(27-24)20-13-18-12-19(20)21(31)14-18/h5-9,18-21,31H,3-4,10-16H2,1-2H3
InChIKeyMGJWFJCJTLSKAK-UHFFFAOYSA-N
XLogP3.23
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)-7-(phenylmethoxymethyl)-1,3-dipropylpurine-2,6-dione?
The IUPAC name of 8-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)-7-(phenylmethoxymethyl)-1,3-dipropylpurine-2,6-dione (CID 18173054) is 8-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)-7-(phenylmethoxymethyl)-1,3-dipropylpurine-2,6-dione.
What is the SMILES notation for 8-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)-7-(phenylmethoxymethyl)-1,3-dipropylpurine-2,6-dione?
The canonical SMILES for 8-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)-7-(phenylmethoxymethyl)-1,3-dipropylpurine-2,6-dione is CCCn1c(=O)c2c(nc(C3CC4CC(O)C3C4)n2COCc2ccccc2)n(CCC)c1=O.
What is the InChIKey of 8-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)-7-(phenylmethoxymethyl)-1,3-dipropylpurine-2,6-dione?
The InChIKey is MGJWFJCJTLSKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-3-10-28-24-22(25(32)29(11-4-2)26(28)33)30(16-34-15-17-8-6-5-7-9-17)23(27-24)20-13-18-12-19(20)21(31)14-18/h5-9,18-21,31H,3-4,10-16H2,1-2H3.
What are the key properties of 8-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)-7-(phenylmethoxymethyl)-1,3-dipropylpurine-2,6-dione?
8-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)-7-(phenylmethoxymethyl)-1,3-dipropylpurine-2,6-dione has a molecular weight of 466.58 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)-7-(phenylmethoxymethyl)-1,3-dipropylpurine-2,6-dione is sourced from PubChem (CID 18173054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).