7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione

C17H25N5O4 — CID 6491972

IUPAC7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione
SMILESC=CCOCC(O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H25N5O4/c1-3-9-26-11-12(23)10-22-13-14(20(2)17(25)19-15(13)24)18-16(22)21-7-5-4-6-8-21/h3,12,23H,1,4-11H2,2H3,(H,19,24,25)
InChIKeyHJAXAQOULAVSCV-UHFFFAOYSA-N
MW363.42 g/mol
LogP-0.02
Rot. Bonds7

About 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione

7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione (PubChem CID 6491972) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione
PubChem CID6491972
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Name7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione
SMILESC=CCOCC(O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H25N5O4/c1-3-9-26-11-12(23)10-22-13-14(20(2)17(25)19-15(13)24)18-16(22)21-7-5-4-6-8-21/h3,12,23H,1,4-11H2,2H3,(H,19,24,25)
InChIKeyHJAXAQOULAVSCV-UHFFFAOYSA-N
XLogP-0.02
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 677803
8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1102620
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 1048854
8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 982349
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3144895
7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 3104090
8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione
CID 6484519
3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione
CID 44967650
8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione
CID 6484522
8-(azepan-1-yl)-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione
CID 4304690
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 99806377
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3161985

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione (CID 6491972) is 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione is C=CCOCC(O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The InChIKey is HJAXAQOULAVSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-3-9-26-11-12(23)10-22-13-14(20(2)17(25)19-15(13)24)18-16(22)21-7-5-4-6-8-21/h3,12,23H,1,4-11H2,2H3,(H,19,24,25).
What are the key properties of 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione has a molecular weight of 363.42 g/mol, XLogP of -0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 6491972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).