7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione

C17H21N5O4 — CID 647996

IUPAC7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione
SMILESCc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(O)CO)c1
InChIInChI=1S/C17H21N5O4/c1-10-5-4-6-11(7-10)18-16-19-14-13(22(16)8-12(24)9-23)15(25)21(3)17(26)20(14)2/h4-7,12,23-24H,8-9H2,1-3H3,(H,18,19)
InChIKeyIIZXXXHROOXRIO-UHFFFAOYSA-N
MW359.39 g/mol
LogP-0.16
Rot. Bonds5

About 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione

7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione (PubChem CID 647996) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione.

Molecular Properties

Compound Name7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione
PubChem CID647996
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione
SMILESCc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(O)CO)c1
InChIInChI=1S/C17H21N5O4/c1-10-5-4-6-11(7-10)18-16-19-14-13(22(16)8-12(24)9-23)15(25)21(3)17(26)20(14)2/h4-7,12,23-24H,8-9H2,1-3H3,(H,18,19)
InChIKeyIIZXXXHROOXRIO-UHFFFAOYSA-N
XLogP-0.16
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione?
The IUPAC name of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione (CID 647996) is 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione.
What is the SMILES notation for 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione?
The canonical SMILES for 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione is Cc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(O)CO)c1.
What is the InChIKey of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione?
The InChIKey is IIZXXXHROOXRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-10-5-4-6-11(7-10)18-16-19-14-13(22(16)8-12(24)9-23)15(25)21(3)17(26)20(14)2/h4-7,12,23-24H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione?
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione has a molecular weight of 359.39 g/mol, XLogP of -0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione is sourced from PubChem (CID 647996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).