7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione

C20H27N5O5 — CID 16805172

IUPAC7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
SMILESCOc1ccc(OCC(O)Cn2c(NCC(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C20H27N5O5/c1-12(2)9-21-19-22-17-16(18(27)23-20(28)24(17)3)25(19)10-13(26)11-30-15-7-5-14(29-4)6-8-15/h5-8,12-13,26H,9-11H2,1-4H3,(H,21,22)(H,23,27,28)
InChIKeyZORRNIDADHNABW-UHFFFAOYSA-N
MW417.47 g/mol
LogP0.94
Rot. Bonds9

About 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione

7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione (PubChem CID 16805172) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
PubChem CID16805172
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Name7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
SMILESCOc1ccc(OCC(O)Cn2c(NCC(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C20H27N5O5/c1-12(2)9-21-19-22-17-16(18(27)23-20(28)24(17)3)25(19)10-13(26)11-30-15-7-5-14(29-4)6-8-15/h5-8,12-13,26H,9-11H2,1-4H3,(H,21,22)(H,23,27,28)
InChIKeyZORRNIDADHNABW-UHFFFAOYSA-N
XLogP0.94
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione (CID 16805172) is 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione is COc1ccc(OCC(O)Cn2c(NCC(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione?
The InChIKey is ZORRNIDADHNABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-12(2)9-21-19-22-17-16(18(27)23-20(28)24(17)3)25(19)10-13(26)11-30-15-7-5-14(29-4)6-8-15/h5-8,12-13,26H,9-11H2,1-4H3,(H,21,22)(H,23,27,28).
What are the key properties of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione?
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione has a molecular weight of 417.47 g/mol, XLogP of 0.94, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione is sourced from PubChem (CID 16805172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).