7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione

C22H28BrN5O4 — CID 58959722

IUPAC7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(N[C@@H]3CCCC[C@@H]3O)n2Cc2ccc(O)c(Br)c2)n(CC)c1=O
InChIInChI=1S/C22H28BrN5O4/c1-3-26-19-18(20(31)27(4-2)22(26)32)28(12-13-9-10-16(29)14(23)11-13)21(25-19)24-15-7-5-6-8-17(15)30/h9-11,15,17,29-30H,3-8,12H2,1-2H3,(H,24,25)/t15-,17+/m1/s1
InChIKeyBIEMIHJIBGGBLE-WBVHZDCISA-N
MW506.40 g/mol
LogP2.63
Rot. Bonds6

About 7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione

7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione (PubChem CID 58959722) has the molecular formula C22H28BrN5O4 and a molecular weight of 506.40 g/mol. Its IUPAC name is 7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione
PubChem CID58959722
Molecular FormulaC22H28BrN5O4
Molecular Weight506.40 g/mol
Exact Mass505.13
IUPAC Name7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(N[C@@H]3CCCC[C@@H]3O)n2Cc2ccc(O)c(Br)c2)n(CC)c1=O
InChIInChI=1S/C22H28BrN5O4/c1-3-26-19-18(20(31)27(4-2)22(26)32)28(12-13-9-10-16(29)14(23)11-13)21(25-19)24-15-7-5-6-8-17(15)30/h9-11,15,17,29-30H,3-8,12H2,1-2H3,(H,24,25)/t15-,17+/m1/s1
InChIKeyBIEMIHJIBGGBLE-WBVHZDCISA-N
XLogP2.63
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione?
The IUPAC name of 7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione (CID 58959722) is 7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione.
What is the SMILES notation for 7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione?
The canonical SMILES for 7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione is CCn1c(=O)c2c(nc(N[C@@H]3CCCC[C@@H]3O)n2Cc2ccc(O)c(Br)c2)n(CC)c1=O.
What is the InChIKey of 7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione?
The InChIKey is BIEMIHJIBGGBLE-WBVHZDCISA-N. The full InChI is InChI=1S/C22H28BrN5O4/c1-3-26-19-18(20(31)27(4-2)22(26)32)28(12-13-9-10-16(29)14(23)11-13)21(25-19)24-15-7-5-6-8-17(15)30/h9-11,15,17,29-30H,3-8,12H2,1-2H3,(H,24,25)/t15-,17+/m1/s1.
What are the key properties of 7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione?
7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione has a molecular weight of 506.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromo-4-hydroxyphenyl)methyl]-1,3-diethyl-8-[[(1R,2S)-2-hydroxycyclohexyl]amino]purine-2,6-dione is sourced from PubChem (CID 58959722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).