7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione

C14H23N5O4 — CID 904610

IUPAC7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione
SMILESCN(C)CCCn1c(=O)c2c(ncn2C[C@H](O)CO)n(C)c1=O
InChIInChI=1S/C14H23N5O4/c1-16(2)5-4-6-19-13(22)11-12(17(3)14(19)23)15-9-18(11)7-10(21)8-20/h9-10,20-21H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyNQDXIYUCKLYZER-JTQLQIEISA-N
MW325.37 g/mol
LogP-1.80
Rot. Bonds7

About 7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione

7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione (PubChem CID 904610) has the molecular formula C14H23N5O4 and a molecular weight of 325.37 g/mol. Its IUPAC name is 7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione
PubChem CID904610
Molecular FormulaC14H23N5O4
Molecular Weight325.37 g/mol
Exact Mass325.18
IUPAC Name7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione
SMILESCN(C)CCCn1c(=O)c2c(ncn2C[C@H](O)CO)n(C)c1=O
InChIInChI=1S/C14H23N5O4/c1-16(2)5-4-6-19-13(22)11-12(17(3)14(19)23)15-9-18(11)7-10(21)8-20/h9-10,20-21H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyNQDXIYUCKLYZER-JTQLQIEISA-N
XLogP-1.80
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-[(2R)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione
CID 904611
3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium
CID 6953522
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 110891810
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055
1-[3-[2-hydroxypropyl(propan-2-yl)amino]propyl]-3,7-dimethylpurine-2,6-dione
CID 111108127
2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate
CID 23605475
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 3062555
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
CID 57299123

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione (CID 904610) is 7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione is CN(C)CCCn1c(=O)c2c(ncn2C[C@H](O)CO)n(C)c1=O.
What is the InChIKey of 7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione?
The InChIKey is NQDXIYUCKLYZER-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23N5O4/c1-16(2)5-4-6-19-13(22)11-12(17(3)14(19)23)15-9-18(11)7-10(21)8-20/h9-10,20-21H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of 7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione?
7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione has a molecular weight of 325.37 g/mol, XLogP of -1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 904610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).