8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione

C16H27N5O4 — CID 6995666

IUPAC8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCCN(CC)C[C@@H](O)COCc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C16H27N5O4/c1-6-21(7-2)8-11(22)9-25-10-12-17-14-13(18(12)3)15(23)20(5)16(24)19(14)4/h11,22H,6-10H2,1-5H3/t11-/m1/s1
InChIKeyAAYKKHPOQWVXNI-LLVKDONJSA-N
MW353.42 g/mol
LogP-0.81
Rot. Bonds8

About 8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione

8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 6995666) has the molecular formula C16H27N5O4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID6995666
Molecular FormulaC16H27N5O4
Molecular Weight353.42 g/mol
Exact Mass353.21
IUPAC Name8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCCN(CC)C[C@@H](O)COCc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C16H27N5O4/c1-6-21(7-2)8-11(22)9-25-10-12-17-14-13(18(12)3)15(23)20(5)16(24)19(14)4/h11,22H,6-10H2,1-5H3/t11-/m1/s1
InChIKeyAAYKKHPOQWVXNI-LLVKDONJSA-N
XLogP-0.81
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione with MolForge

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Related Compounds

methyl 2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)acetate
CID 14261748
7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 21490694
1,3,7-trimethyl-8-(methylaminomethyl)purine-2,6-dione
CID 82463865
8-butanoyl-1,3,7-trimethylpurine-2,6-dione
CID 15928600
8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione
CID 70693293
1,3,7-trimethyl-8-propanoylpurine-2,6-dione
CID 15928599
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate
CID 15673473
ethyl 2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methyl]prop-2-enoate
CID 58526534
8-[2-(diethylamino)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 702626
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione
CID 664016
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568

Frequently Asked Questions

What is the IUPAC name of 8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione (CID 6995666) is 8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione is CCN(CC)C[C@@H](O)COCc1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is AAYKKHPOQWVXNI-LLVKDONJSA-N. The full InChI is InChI=1S/C16H27N5O4/c1-6-21(7-2)8-11(22)9-25-10-12-17-14-13(18(12)3)15(23)20(5)16(24)19(14)4/h11,22H,6-10H2,1-5H3/t11-/m1/s1.
What are the key properties of 8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione?
8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 353.42 g/mol, XLogP of -0.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2R)-3-(diethylamino)-2-hydroxypropoxy]methyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 6995666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).