7-[9-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]purin-6-yl]-2,7-diazaspiro[4.5]decan-3-one

C18H26N6O3 — CID 146137149

IUPAC7-[9-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]purin-6-yl]-2,7-diazaspiro[4.5]decan-3-one
SMILESCC(CO)(CO)Cn1cnc2c(N3CCCC4(CNC(=O)C4)C3)ncnc21
InChIInChI=1S/C18H26N6O3/c1-17(9-25,10-26)7-24-12-22-14-15(20-11-21-16(14)24)23-4-2-3-18(8-23)5-13(27)19-6-18/h11-12,25-26H,2-10H2,1H3,(H,19,27)
InChIKeyBXQLQCRSBSUUME-UHFFFAOYSA-N
MW374.45 g/mol
LogP-0.08
Rot. Bonds5

About 7-[9-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]purin-6-yl]-2,7-diazaspiro[4.5]decan-3-one

7-[9-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]purin-6-yl]-2,7-diazaspiro[4.5]decan-3-one (PubChem CID 146137149) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is 7-[9-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]purin-6-yl]-2,7-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name7-[9-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]purin-6-yl]-2,7-diazaspiro[4.5]decan-3-one
PubChem CID146137149
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Name7-[9-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]purin-6-yl]-2,7-diazaspiro[4.5]decan-3-one
SMILESCC(CO)(CO)Cn1cnc2c(N3CCCC4(CNC(=O)C4)C3)ncnc21
InChIInChI=1S/C18H26N6O3/c1-17(9-25,10-26)7-24-12-22-14-15(20-11-21-16(14)24)23-4-2-3-18(8-23)5-13(27)19-6-18/h11-12,25-26H,2-10H2,1H3,(H,19,27)
InChIKeyBXQLQCRSBSUUME-UHFFFAOYSA-N
XLogP-0.08
TPSA116.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[9-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]purin-6-yl]-2,7-diazaspiro[4.5]decan-3-one?
The IUPAC name of 7-[9-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]purin-6-yl]-2,7-diazaspiro[4.5]decan-3-one (CID 146137149) is 7-[9-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]purin-6-yl]-2,7-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 7-[9-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]purin-6-yl]-2,7-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 7-[9-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]purin-6-yl]-2,7-diazaspiro[4.5]decan-3-one is CC(CO)(CO)Cn1cnc2c(N3CCCC4(CNC(=O)C4)C3)ncnc21.
What is the InChIKey of 7-[9-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]purin-6-yl]-2,7-diazaspiro[4.5]decan-3-one?
The InChIKey is BXQLQCRSBSUUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-17(9-25,10-26)7-24-12-22-14-15(20-11-21-16(14)24)23-4-2-3-18(8-23)5-13(27)19-6-18/h11-12,25-26H,2-10H2,1H3,(H,19,27).
What are the key properties of 7-[9-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]purin-6-yl]-2,7-diazaspiro[4.5]decan-3-one?
7-[9-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]purin-6-yl]-2,7-diazaspiro[4.5]decan-3-one has a molecular weight of 374.45 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[9-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]purin-6-yl]-2,7-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 146137149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).