7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione

C13H21N5O4 — CID 42476761

IUPAC7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione
SMILESCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)CO
InChIInChI=1S/C13H21N5O4/c1-4-5-14-12-15-10-9(18(12)6-8(20)7-19)11(21)17(3)13(22)16(10)2/h8,19-20H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyWKBCBYHSASIMNP-QMMMGPOBSA-N
MW311.34 g/mol
LogP-1.39
Rot. Bonds6

About 7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione

7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione (PubChem CID 42476761) has the molecular formula C13H21N5O4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione
PubChem CID42476761
Molecular FormulaC13H21N5O4
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Name7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione
SMILESCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)CO
InChIInChI=1S/C13H21N5O4/c1-4-5-14-12-15-10-9(18(12)6-8(20)7-19)11(21)17(3)13(22)16(10)2/h8,19-20H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyWKBCBYHSASIMNP-QMMMGPOBSA-N
XLogP-1.39
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione with MolForge

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Related Compounds

7-(2,3-dihydroxypropyl)-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 3066707
1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)purine-2,6-dione
CID 16802673
7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 3144866
7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 7164723
[3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175180
8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 980870
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 41475899
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
8-(butylamino)-7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 41475936
8-(butylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40503441
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 4264621
8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40589118

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione?
The IUPAC name of 7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione (CID 42476761) is 7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione?
The canonical SMILES for 7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione is CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)CO.
What is the InChIKey of 7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione?
The InChIKey is WKBCBYHSASIMNP-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H21N5O4/c1-4-5-14-12-15-10-9(18(12)6-8(20)7-19)11(21)17(3)13(22)16(10)2/h8,19-20H,4-7H2,1-3H3,(H,14,15)/t8-/m0/s1.
What are the key properties of 7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione?
7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione has a molecular weight of 311.34 g/mol, XLogP of -1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione is sourced from PubChem (CID 42476761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).