(4S)-1-(2-ethoxyethyl)-3,4,9-trimethyl-7-[(2-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C22H28N6O3 — CID 40797908

IUPAC(4S)-1-(2-ethoxyethyl)-3,4,9-trimethyl-7-[(2-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCOCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2C)c(=O)n1C
InChIInChI=1S/C22H28N6O3/c1-6-31-12-11-27-21-23-19-18(28(21)16(4)15(3)24-27)20(29)26(22(30)25(19)5)13-17-10-8-7-9-14(17)2/h7-10,16H,6,11-13H2,1-5H3/t16-/m0/s1
InChIKeyQXKHTARDXXZDCQ-INIZCTEOSA-N
MW424.51 g/mol
LogP2.05
Rot. Bonds6

About (4S)-1-(2-ethoxyethyl)-3,4,9-trimethyl-7-[(2-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

(4S)-1-(2-ethoxyethyl)-3,4,9-trimethyl-7-[(2-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 40797908) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is (4S)-1-(2-ethoxyethyl)-3,4,9-trimethyl-7-[(2-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name(4S)-1-(2-ethoxyethyl)-3,4,9-trimethyl-7-[(2-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID40797908
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name(4S)-1-(2-ethoxyethyl)-3,4,9-trimethyl-7-[(2-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCOCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2C)c(=O)n1C
InChIInChI=1S/C22H28N6O3/c1-6-31-12-11-27-21-23-19-18(28(21)16(4)15(3)24-27)20(29)26(22(30)25(19)5)13-17-10-8-7-9-14(17)2/h7-10,16H,6,11-13H2,1-5H3/t16-/m0/s1
InChIKeyQXKHTARDXXZDCQ-INIZCTEOSA-N
XLogP2.05
TPSA86.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4R)-7-[(2-chlorophenyl)methyl]-1-(2-ethoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40797633
(4R)-1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40789267
(4R)-7-[(4-chlorophenyl)methyl]-1-(2-ethoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40790284
(4R)-1-(2-methoxyethyl)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41334218
7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610384
1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626755
(4S)-7-ethyl-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476139
(4S)-1-(2-methoxyethyl)-3,4,9-trimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51443072
7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16614579
(4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441958
1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610418
(4S)-7-butyl-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476808

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-ethoxyethyl)-3,4,9-trimethyl-7-[(2-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of (4S)-1-(2-ethoxyethyl)-3,4,9-trimethyl-7-[(2-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 40797908) is (4S)-1-(2-ethoxyethyl)-3,4,9-trimethyl-7-[(2-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for (4S)-1-(2-ethoxyethyl)-3,4,9-trimethyl-7-[(2-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for (4S)-1-(2-ethoxyethyl)-3,4,9-trimethyl-7-[(2-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CCOCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2C)c(=O)n1C.
What is the InChIKey of (4S)-1-(2-ethoxyethyl)-3,4,9-trimethyl-7-[(2-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is QXKHTARDXXZDCQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-6-31-12-11-27-21-23-19-18(28(21)16(4)15(3)24-27)20(29)26(22(30)25(19)5)13-17-10-8-7-9-14(17)2/h7-10,16H,6,11-13H2,1-5H3/t16-/m0/s1.
What are the key properties of (4S)-1-(2-ethoxyethyl)-3,4,9-trimethyl-7-[(2-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
(4S)-1-(2-ethoxyethyl)-3,4,9-trimethyl-7-[(2-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 424.51 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-ethoxyethyl)-3,4,9-trimethyl-7-[(2-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 40797908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).