(7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C21H27N5O3 — CID 25417049

IUPAC(7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(C)cc(C)c2)n(C)c1=O
InChIInChI=1S/C21H27N5O3/c1-13-8-14(2)10-16(9-13)25-11-15(3)12-26-17-18(22-20(25)26)23(4)21(28)24(19(17)27)6-7-29-5/h8-10,15H,6-7,11-12H2,1-5H3/t15-/m0/s1
InChIKeyQCNRZTRGBCIGGA-HNNXBMFYSA-N
MW397.48 g/mol
LogP1.95
Rot. Bonds4

About (7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 25417049) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is (7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID25417049
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name(7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(C)cc(C)c2)n(C)c1=O
InChIInChI=1S/C21H27N5O3/c1-13-8-14(2)10-16(9-13)25-11-15(3)12-26-17-18(22-20(25)26)23(4)21(28)24(19(17)27)6-7-29-5/h8-10,15H,6-7,11-12H2,1-5H3/t15-/m0/s1
InChIKeyQCNRZTRGBCIGGA-HNNXBMFYSA-N
XLogP1.95
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

9-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3162480
(7S)-3-(2-methoxyethyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011063
2-[9-(3,5-dimethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid
CID 3164131
9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3680888
9-(3,5-dimethylphenyl)-1,7-dimethyl-3-[(4-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4039971
3-(2-ethoxyethyl)-1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3996577
(7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40955403
(7R)-3-[(2,4-dichlorophenyl)methyl]-9-(3,5-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40964890
(7R)-3-ethyl-1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51528515
(7S)-3-(2-ethoxyethyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011405
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 (7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 25417049) is (7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for (7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(C)cc(C)c2)n(C)c1=O.
What is the InChIKey of (7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is QCNRZTRGBCIGGA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-13-8-14(2)10-16(9-13)25-11-15(3)12-26-17-18(22-20(25)26)23(4)21(28)24(19(17)27)6-7-29-5/h8-10,15H,6-7,11-12H2,1-5H3/t15-/m0/s1.
What are the key properties of (7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 397.48 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 25417049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).