1-[3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]propyl]-3,7-dimethylpurine-2,6-dione

C15H23N5O4S — CID 95904328

IUPAC1-[3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCN(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N5O4S/c1-17(11-5-8-25(23,24)9-11)6-4-7-20-14(21)12-13(16-10-18(12)2)19(3)15(20)22/h10-11H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyGHVZNYQUUUMGEV-LLVKDONJSA-N
MW369.45 g/mol
LogP-1.06
Rot. Bonds5

About 1-[3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]propyl]-3,7-dimethylpurine-2,6-dione

1-[3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 95904328) has the molecular formula C15H23N5O4S and a molecular weight of 369.45 g/mol. Its IUPAC name is 1-[3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]propyl]-3,7-dimethylpurine-2,6-dione
PubChem CID95904328
Molecular FormulaC15H23N5O4S
Molecular Weight369.45 g/mol
Exact Mass369.15
IUPAC Name1-[3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCN(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N5O4S/c1-17(11-5-8-25(23,24)9-11)6-4-7-20-14(21)12-13(16-10-18(12)2)19(3)15(20)22/h10-11H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyGHVZNYQUUUMGEV-LLVKDONJSA-N
XLogP-1.06
TPSA99.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]propyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione
CID 95584239
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione
CID 111108127
3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione
CID 86911040
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
CID 15885496
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide
CID 40820780
2-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide
CID 43052600
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119550051
1-[(16E)-16-hydroxyiminoheptadecyl]-3,7-dimethylpurine-2,6-dione
CID 58753385

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]propyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]propyl]-3,7-dimethylpurine-2,6-dione (CID 95904328) is 1-[3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]propyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]propyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]propyl]-3,7-dimethylpurine-2,6-dione is CN(CCCn1c(=O)c2c(ncn2C)n(C)c1=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]propyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is GHVZNYQUUUMGEV-LLVKDONJSA-N. The full InChI is InChI=1S/C15H23N5O4S/c1-17(11-5-8-25(23,24)9-11)6-4-7-20-14(21)12-13(16-10-18(12)2)19(3)15(20)22/h10-11H,4-9H2,1-3H3/t11-/m1/s1.
What are the key properties of 1-[3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]propyl]-3,7-dimethylpurine-2,6-dione?
1-[3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 369.45 g/mol, XLogP of -1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 95904328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).