1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione

C14H19N5O4 — CID 6933227

IUPAC1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2C[C@H]2CO2)n(C)c1=O
InChIInChI=1S/C14H19N5O4/c1-16-11-10(12(20)17(2)14(16)21)19(7-9-8-23-9)13(15-11)18-3-5-22-6-4-18/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyATURGUAKMMAQKR-VIFPVBQESA-N
MW321.34 g/mol
LogP-1.33
Rot. Bonds3

About 1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione

1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione (PubChem CID 6933227) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione
PubChem CID6933227
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2C[C@H]2CO2)n(C)c1=O
InChIInChI=1S/C14H19N5O4/c1-16-11-10(12(20)17(2)14(16)21)19(7-9-8-23-9)13(15-11)18-3-5-22-6-4-18/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyATURGUAKMMAQKR-VIFPVBQESA-N
XLogP-1.33
TPSA86.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

7-[(2R)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 7214251
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride
CID 2825476
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 5102128
1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1307880
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3144883
benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride
CID 110175191
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3137581
7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 118724648
1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione
CID 1422312
1,3-dimethyl-7-[2-(morpholin-4-ium-4-ylidenemethylamino)ethyl]-8-piperidin-1-ylpurine-2,6-dione
CID 4609015
7-(3-aminopropyl)-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 20846594

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione (CID 6933227) is 1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCOCC3)n2C[C@H]2CO2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione?
The InChIKey is ATURGUAKMMAQKR-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19N5O4/c1-16-11-10(12(20)17(2)14(16)21)19(7-9-8-23-9)13(15-11)18-3-5-22-6-4-18/h9H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of 1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione?
1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione has a molecular weight of 321.34 g/mol, XLogP of -1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 6933227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).