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

C16H24N6O2 — CID 51476168

IUPAC(4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCCCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CC)n(C)c1=O
InChIInChI=1S/C16H24N6O2/c1-6-8-9-20-14(23)12-13(19(5)16(20)24)17-15-21(7-2)18-10(3)11(4)22(12)15/h11H,6-9H2,1-5H3/t11-/m0/s1
InChIKeyMEPYVAJTOYZFHI-NSHDSACASA-N
MW332.41 g/mol
LogP1.47
Rot. Bonds4

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

(4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 51476168) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is (4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name(4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID51476168
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name(4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCCCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CC)n(C)c1=O
InChIInChI=1S/C16H24N6O2/c1-6-8-9-20-14(23)12-13(19(5)16(20)24)17-15-21(7-2)18-10(3)11(4)22(12)15/h11H,6-9H2,1-5H3/t11-/m0/s1
InChIKeyMEPYVAJTOYZFHI-NSHDSACASA-N
XLogP1.47
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Launch Full Analysis

Related Compounds

(4S)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51410215
1,7-diethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798121
(4S)-7-butyl-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476808
(4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41454829
(4S)-7-ethyl-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476139
(4R)-3,4,7,9-tetramethyl-1-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509669
1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610418
(4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441958
(4R)-3,4,9-trimethyl-1-propan-2-yl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476141
(4S)-7-ethyl-3,4,9-trimethyl-1-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441954
3,4,9-trimethyl-1,7-bis[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626757
(4S)-1-(3-hydroxypropyl)-3,4,9-trimethyl-7-(2-methylprop-2-enyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41476482

Frequently Asked Questions

What is the IUPAC name of (4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of (4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 51476168) is (4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for (4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for (4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CCCCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CC)n(C)c1=O.
What is the InChIKey of (4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is MEPYVAJTOYZFHI-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N6O2/c1-6-8-9-20-14(23)12-13(19(5)16(20)24)17-15-21(7-2)18-10(3)11(4)22(12)15/h11H,6-9H2,1-5H3/t11-/m0/s1.
What are the key properties of (4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
(4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 332.41 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 51476168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).