8-(cyclohexylamino)-7-(2-hydroxy-2-phenylethyl)-3-methylpurine-2,6-dione

C20H25N5O3 — CID 16802672

IUPAC8-(cyclohexylamino)-7-(2-hydroxy-2-phenylethyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2CC(O)c1ccccc1
InChIInChI=1S/C20H25N5O3/c1-24-17-16(18(27)23-20(24)28)25(12-15(26)13-8-4-2-5-9-13)19(22-17)21-14-10-6-3-7-11-14/h2,4-5,8-9,14-15,26H,3,6-7,10-12H2,1H3,(H,21,22)(H,23,27,28)
InChIKeyYGGTXLIZCUCZND-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.90
Rot. Bonds5

About 8-(cyclohexylamino)-7-(2-hydroxy-2-phenylethyl)-3-methylpurine-2,6-dione

8-(cyclohexylamino)-7-(2-hydroxy-2-phenylethyl)-3-methylpurine-2,6-dione (PubChem CID 16802672) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 8-(cyclohexylamino)-7-(2-hydroxy-2-phenylethyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(cyclohexylamino)-7-(2-hydroxy-2-phenylethyl)-3-methylpurine-2,6-dione
PubChem CID16802672
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name8-(cyclohexylamino)-7-(2-hydroxy-2-phenylethyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2CC(O)c1ccccc1
InChIInChI=1S/C20H25N5O3/c1-24-17-16(18(27)23-20(24)28)25(12-15(26)13-8-4-2-5-9-13)19(22-17)21-14-10-6-3-7-11-14/h2,4-5,8-9,14-15,26H,3,6-7,10-12H2,1H3,(H,21,22)(H,23,27,28)
InChIKeyYGGTXLIZCUCZND-UHFFFAOYSA-N
XLogP1.90
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexylamino)-7-(2-hydroxy-2-phenylethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-(cyclohexylamino)-7-(2-hydroxy-2-phenylethyl)-3-methylpurine-2,6-dione (CID 16802672) is 8-(cyclohexylamino)-7-(2-hydroxy-2-phenylethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(cyclohexylamino)-7-(2-hydroxy-2-phenylethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(cyclohexylamino)-7-(2-hydroxy-2-phenylethyl)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2CC(O)c1ccccc1.
What is the InChIKey of 8-(cyclohexylamino)-7-(2-hydroxy-2-phenylethyl)-3-methylpurine-2,6-dione?
The InChIKey is YGGTXLIZCUCZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-24-17-16(18(27)23-20(24)28)25(12-15(26)13-8-4-2-5-9-13)19(22-17)21-14-10-6-3-7-11-14/h2,4-5,8-9,14-15,26H,3,6-7,10-12H2,1H3,(H,21,22)(H,23,27,28).
What are the key properties of 8-(cyclohexylamino)-7-(2-hydroxy-2-phenylethyl)-3-methylpurine-2,6-dione?
8-(cyclohexylamino)-7-(2-hydroxy-2-phenylethyl)-3-methylpurine-2,6-dione has a molecular weight of 383.45 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexylamino)-7-(2-hydroxy-2-phenylethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 16802672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).