7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione

C20H27N5O5 — CID 3830600

IUPAC7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
SMILESCOCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1C
InChIInChI=1S/C20H27N5O5/c1-13-7-4-5-8-15(13)30-12-14(26)11-25-16-17(24(2)20(28)23-18(16)27)22-19(25)21-9-6-10-29-3/h4-5,7-8,14,26H,6,9-12H2,1-3H3,(H,21,22)(H,23,27,28)
InChIKeyVHAYYWDVAURVRW-UHFFFAOYSA-N
MW417.47 g/mol
LogP0.62
Rot. Bonds10

About 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione

7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione (PubChem CID 3830600) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
PubChem CID3830600
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Name7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
SMILESCOCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1C
InChIInChI=1S/C20H27N5O5/c1-13-7-4-5-8-15(13)30-12-14(26)11-25-16-17(24(2)20(28)23-18(16)27)22-19(25)21-9-6-10-29-3/h4-5,7-8,14,26H,6,9-12H2,1-3H3,(H,21,22)(H,23,27,28)
InChIKeyVHAYYWDVAURVRW-UHFFFAOYSA-N
XLogP0.62
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione (CID 3830600) is 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione is COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1C.
What is the InChIKey of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
The InChIKey is VHAYYWDVAURVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-13-7-4-5-8-15(13)30-12-14(26)11-25-16-17(24(2)20(28)23-18(16)27)22-19(25)21-9-6-10-29-3/h4-5,7-8,14,26H,6,9-12H2,1-3H3,(H,21,22)(H,23,27,28).
What are the key properties of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione has a molecular weight of 417.47 g/mol, XLogP of 0.62, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3830600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).