7-hydroxy-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C16H17N5O4 — CID 3117115

IUPAC7-hydroxy-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1cccc(N2CC(O)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1
InChIInChI=1S/C16H17N5O4/c1-19-13-12(14(23)18-16(19)24)21-8-10(22)7-20(15(21)17-13)9-4-3-5-11(6-9)25-2/h3-6,10,22H,7-8H2,1-2H3,(H,18,23,24)
InChIKeyRUOUYJJVWDZDEA-UHFFFAOYSA-N
MW343.34 g/mol
LogP-0.06
Rot. Bonds2

About 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

7-hydroxy-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3117115) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-hydroxy-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID3117115
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name7-hydroxy-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1cccc(N2CC(O)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1
InChIInChI=1S/C16H17N5O4/c1-19-13-12(14(23)18-16(19)24)21-8-10(22)7-20(15(21)17-13)9-4-3-5-11(6-9)25-2/h3-6,10,22H,7-8H2,1-2H3,(H,18,23,24)
InChIKeyRUOUYJJVWDZDEA-UHFFFAOYSA-N
XLogP-0.06
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3117115) is 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1cccc(N2CC(O)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1.
What is the InChIKey of 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is RUOUYJJVWDZDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-19-13-12(14(23)18-16(19)24)21-8-10(22)7-20(15(21)17-13)9-4-3-5-11(6-9)25-2/h3-6,10,22H,7-8H2,1-2H3,(H,18,23,24).
What are the key properties of 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
7-hydroxy-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 343.34 g/mol, XLogP of -0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3117115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).