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

C20H23N5O4 — CID 25417420

IUPAC(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(C)=O)c(=O)n2C)c1
InChIInChI=1S/C20H23N5O4/c1-12-9-23(14-6-5-7-15(8-14)29-4)19-21-17-16(24(19)10-12)18(27)25(11-13(2)26)20(28)22(17)3/h5-8,12H,9-11H2,1-4H3/t12-/m1/s1
InChIKeyFYQPWIAPEQXIFP-GFCCVEGCSA-N
MW397.44 g/mol
LogP1.28
Rot. Bonds4

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

(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 25417420) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID25417420
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(C)=O)c(=O)n2C)c1
InChIInChI=1S/C20H23N5O4/c1-12-9-23(14-6-5-7-15(8-14)29-4)19-21-17-16(24(19)10-12)18(27)25(11-13(2)26)20(28)22(17)3/h5-8,12H,9-11H2,1-4H3/t12-/m1/s1
InChIKeyFYQPWIAPEQXIFP-GFCCVEGCSA-N
XLogP1.28
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[(7S)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 7151409
(7S)-3-(2-methoxyethyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011063
benzyl 2-[(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 40905790
(7S)-1,7-dimethyl-3-(2-oxopropyl)-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41366429
3-benzyl-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3454296
(7S)-3-(2-ethoxyethyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011405
(7S)-3-[(4-fluorophenyl)methyl]-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41000366
9-(3-methoxyphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3744171
9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 666914
(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(naphthalen-1-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41000328
methyl 2-[(7R)-1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 7011470
methyl 2-[(7S)-1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 7011471

Frequently Asked Questions

What is the IUPAC name of (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 25417420) is (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(C)=O)c(=O)n2C)c1.
What is the InChIKey of (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is FYQPWIAPEQXIFP-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-12-9-23(14-6-5-7-15(8-14)29-4)19-21-17-16(24(19)10-12)18(27)25(11-13(2)26)20(28)22(17)3/h5-8,12H,9-11H2,1-4H3/t12-/m1/s1.
What are the key properties of (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 397.44 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 25417420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).