7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione

C14H20ClN5O3 — CID 677803

IUPAC7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C[C@@H](O)CCl
InChIInChI=1S/C14H20ClN5O3/c1-18-11-10(12(22)17-14(18)23)20(8-9(21)7-15)13(16-11)19-5-3-2-4-6-19/h9,21H,2-8H2,1H3,(H,17,22,23)/t9-/m0/s1
InChIKeySGMHHYJTZBBAMU-VIFPVBQESA-N
MW341.80 g/mol
LogP0.01
Rot. Bonds4

About 7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione

7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione (PubChem CID 677803) has the molecular formula C14H20ClN5O3 and a molecular weight of 341.80 g/mol. Its IUPAC name is 7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
PubChem CID677803
Molecular FormulaC14H20ClN5O3
Molecular Weight341.80 g/mol
Exact Mass341.13
IUPAC Name7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C[C@@H](O)CCl
InChIInChI=1S/C14H20ClN5O3/c1-18-11-10(12(22)17-14(18)23)20(8-9(21)7-15)13(16-11)19-5-3-2-4-6-19/h9,21H,2-8H2,1H3,(H,17,22,23)/t9-/m0/s1
InChIKeySGMHHYJTZBBAMU-VIFPVBQESA-N
XLogP0.01
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione with MolForge

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Related Compounds

8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1102620
7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 3117112
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
7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 6491972
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-2-phenylethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3159078
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3144895
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 99806377
7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 3104090
7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 40692587
8-(azepan-1-yl)-7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methylpurine-2,6-dione
CID 4304690

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione (CID 677803) is 7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C[C@@H](O)CCl.
What is the InChIKey of 7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The InChIKey is SGMHHYJTZBBAMU-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20ClN5O3/c1-18-11-10(12(22)17-14(18)23)20(8-9(21)7-15)13(16-11)19-5-3-2-4-6-19/h9,21H,2-8H2,1H3,(H,17,22,23)/t9-/m0/s1.
What are the key properties of 7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione has a molecular weight of 341.80 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 677803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).