7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione

C13H18ClN5O4 — CID 3117112

IUPAC7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CC(O)CCl
InChIInChI=1S/C13H18ClN5O4/c1-17-10-9(11(21)16-13(17)22)19(7-8(20)6-14)12(15-10)18-2-4-23-5-3-18/h8,20H,2-7H2,1H3,(H,16,21,22)
InChIKeyFJEQNVPWOCABKV-UHFFFAOYSA-N
MW343.77 g/mol
LogP-1.14
Rot. Bonds4

About 7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione

7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione (PubChem CID 3117112) has the molecular formula C13H18ClN5O4 and a molecular weight of 343.77 g/mol. Its IUPAC name is 7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione
PubChem CID3117112
Molecular FormulaC13H18ClN5O4
Molecular Weight343.77 g/mol
Exact Mass343.10
IUPAC Name7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CC(O)CCl
InChIInChI=1S/C13H18ClN5O4/c1-17-10-9(11(21)16-13(17)22)19(7-8(20)6-14)12(15-10)18-2-4-23-5-3-18/h8,20H,2-7H2,1H3,(H,16,21,22)
InChIKeyFJEQNVPWOCABKV-UHFFFAOYSA-N
XLogP-1.14
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione with MolForge

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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-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 7120114
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1014459
7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 91901264
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 99806421
3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione
CID 3065137
7-[(2S)-2,3-dihydroxypropyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 40692587
3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione
CID 44893581
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

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
The IUPAC name of 7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione (CID 3117112) is 7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione.
What is the SMILES notation for 7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
The canonical SMILES for 7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CC(O)CCl.
What is the InChIKey of 7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
The InChIKey is FJEQNVPWOCABKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O4/c1-17-10-9(11(21)16-13(17)22)19(7-8(20)6-14)12(15-10)18-2-4-23-5-3-18/h8,20H,2-7H2,1H3,(H,16,21,22).
What are the key properties of 7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione has a molecular weight of 343.77 g/mol, XLogP of -1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione is sourced from PubChem (CID 3117112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).