(7S)-3-(2-ethoxyethyl)-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

C21H28N5O4+ — CID 2010900

IUPAC(7S)-3-(2-ethoxyethyl)-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCCOCCn1c(=O)c2c([nH]c3[n+]2C[C@@H](C)CN3c2ccc(OC)cc2)n(C)c1=O
InChIInChI=1S/C21H27N5O4/c1-5-30-11-10-24-19(27)17-18(23(3)21(24)28)22-20-25(12-14(2)13-26(17)20)15-6-8-16(29-4)9-7-15/h6-9,14H,5,10-13H2,1-4H3/p+1/t14-/m0/s1
InChIKeyJZONELJKZSYIAL-AWEZNQCLSA-O
MW414.49 g/mol
LogP1.15
Rot. Bonds6

About (7S)-3-(2-ethoxyethyl)-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

(7S)-3-(2-ethoxyethyl)-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (PubChem CID 2010900) has the molecular formula C21H28N5O4+ and a molecular weight of 414.49 g/mol. Its IUPAC name is (7S)-3-(2-ethoxyethyl)-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.

Molecular Properties

Compound Name(7S)-3-(2-ethoxyethyl)-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
PubChem CID2010900
Molecular FormulaC21H28N5O4+
Molecular Weight414.49 g/mol
Exact Mass414.21
IUPAC Name(7S)-3-(2-ethoxyethyl)-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCCOCCn1c(=O)c2c([nH]c3[n+]2C[C@@H](C)CN3c2ccc(OC)cc2)n(C)c1=O
InChIInChI=1S/C21H27N5O4/c1-5-30-11-10-24-19(27)17-18(23(3)21(24)28)22-20-25(12-14(2)13-26(17)20)15-6-8-16(29-4)9-7-15/h6-9,14H,5,10-13H2,1-4H3/p+1/t14-/m0/s1
InChIKeyJZONELJKZSYIAL-AWEZNQCLSA-O
XLogP1.15
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2030325
(7S)-1,7-dimethyl-9-(4-methylphenyl)-3-propyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2010181
(7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2015887
(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-propyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2015409
(7S)-9-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2027027
3-(2-ethoxyethyl)-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4859272
(7S)-3-(2-ethoxyethyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011405
3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2028962
9-(4-butylphenyl)-3-(2-ethoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626627
9-(4-methoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3397508
(7S)-9-(4-methoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7008904
6-(2,5-dimethoxyphenyl)-2-(2-ethoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 7586062

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(2-ethoxyethyl)-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The IUPAC name of (7S)-3-(2-ethoxyethyl)-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (CID 2010900) is (7S)-3-(2-ethoxyethyl)-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.
What is the SMILES notation for (7S)-3-(2-ethoxyethyl)-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The canonical SMILES for (7S)-3-(2-ethoxyethyl)-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is CCOCCn1c(=O)c2c([nH]c3[n+]2C[C@@H](C)CN3c2ccc(OC)cc2)n(C)c1=O.
What is the InChIKey of (7S)-3-(2-ethoxyethyl)-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The InChIKey is JZONELJKZSYIAL-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H27N5O4/c1-5-30-11-10-24-19(27)17-18(23(3)21(24)28)22-20-25(12-14(2)13-26(17)20)15-6-8-16(29-4)9-7-15/h6-9,14H,5,10-13H2,1-4H3/p+1/t14-/m0/s1.
What are the key properties of (7S)-3-(2-ethoxyethyl)-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
(7S)-3-(2-ethoxyethyl)-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione has a molecular weight of 414.49 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(2-ethoxyethyl)-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is sourced from PubChem (CID 2010900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).