8-anilino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione

C16H19N5O4 — CID 3061324

IUPAC8-anilino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Nc3ccccc3)n2CC(O)CO)n(C)c1=O
InChIInChI=1S/C16H19N5O4/c1-19-13-12(14(24)20(2)16(19)25)21(8-11(23)9-22)15(18-13)17-10-6-4-3-5-7-10/h3-7,11,22-23H,8-9H2,1-2H3,(H,17,18)
InChIKeyZXTVYYARXMAMBL-UHFFFAOYSA-N
MW345.36 g/mol
LogP-0.47
Rot. Bonds5

About 8-anilino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione

8-anilino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 3061324) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is 8-anilino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-anilino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
PubChem CID3061324
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name8-anilino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Nc3ccccc3)n2CC(O)CO)n(C)c1=O
InChIInChI=1S/C16H19N5O4/c1-19-13-12(14(24)20(2)16(19)25)21(8-11(23)9-22)15(18-13)17-10-6-4-3-5-7-10/h3-7,11,22-23H,8-9H2,1-2H3,(H,17,18)
InChIKeyZXTVYYARXMAMBL-UHFFFAOYSA-N
XLogP-0.47
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-anilino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-anilino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione (CID 3061324) is 8-anilino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-anilino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-anilino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Nc3ccccc3)n2CC(O)CO)n(C)c1=O.
What is the InChIKey of 8-anilino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZXTVYYARXMAMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-19-13-12(14(24)20(2)16(19)25)21(8-11(23)9-22)15(18-13)17-10-6-4-3-5-7-10/h3-7,11,22-23H,8-9H2,1-2H3,(H,17,18).
What are the key properties of 8-anilino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione?
8-anilino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 345.36 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-anilino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3061324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).