7-(cyclopropylmethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3H-purine-2,6-dione

C17H24N4O3 — CID 121279400

IUPAC7-(cyclopropylmethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3H-purine-2,6-dione
SMILESCC1(O)CCC(Cn2c(=O)[nH]c3ncn(CC4CC4)c3c2=O)CC1
InChIInChI=1S/C17H24N4O3/c1-17(24)6-4-12(5-7-17)9-21-15(22)13-14(19-16(21)23)18-10-20(13)8-11-2-3-11/h10-12,24H,2-9H2,1H3,(H,19,23)
InChIKeyMLWYORZIXFLEER-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.24
Rot. Bonds4

About 7-(cyclopropylmethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3H-purine-2,6-dione

7-(cyclopropylmethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3H-purine-2,6-dione (PubChem CID 121279400) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-(cyclopropylmethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3H-purine-2,6-dione
PubChem CID121279400
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name7-(cyclopropylmethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3H-purine-2,6-dione
SMILESCC1(O)CCC(Cn2c(=O)[nH]c3ncn(CC4CC4)c3c2=O)CC1
InChIInChI=1S/C17H24N4O3/c1-17(24)6-4-12(5-7-17)9-21-15(22)13-14(19-16(21)23)18-10-20(13)8-11-2-3-11/h10-12,24H,2-9H2,1H3,(H,19,23)
InChIKeyMLWYORZIXFLEER-UHFFFAOYSA-N
XLogP1.24
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3H-purine-2,6-dione?
The IUPAC name of 7-(cyclopropylmethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3H-purine-2,6-dione (CID 121279400) is 7-(cyclopropylmethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3H-purine-2,6-dione.
What is the SMILES notation for 7-(cyclopropylmethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3H-purine-2,6-dione?
The canonical SMILES for 7-(cyclopropylmethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3H-purine-2,6-dione is CC1(O)CCC(Cn2c(=O)[nH]c3ncn(CC4CC4)c3c2=O)CC1.
What is the InChIKey of 7-(cyclopropylmethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3H-purine-2,6-dione?
The InChIKey is MLWYORZIXFLEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-17(24)6-4-12(5-7-17)9-21-15(22)13-14(19-16(21)23)18-10-20(13)8-11-2-3-11/h10-12,24H,2-9H2,1H3,(H,19,23).
What are the key properties of 7-(cyclopropylmethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3H-purine-2,6-dione?
7-(cyclopropylmethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3H-purine-2,6-dione has a molecular weight of 332.40 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3H-purine-2,6-dione is sourced from PubChem (CID 121279400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).