(4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C17H24N6O2 — CID 51476306

IUPAC(4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC/C=C/Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C(C)C)n(C)c1=O
InChIInChI=1S/C17H24N6O2/c1-7-8-9-21-15(24)13-14(20(6)17(21)25)18-16-22(13)12(5)11(4)19-23(16)10(2)3/h7-8,10,12H,9H2,1-6H3/b8-7+/t12-/m1/s1
InChIKeyVVZXJHVTTHJTAX-ABZNLYFFSA-N
MW344.42 g/mol
LogP1.64
Rot. Bonds3

About (4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

(4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 51476306) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is (4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name(4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID51476306
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name(4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC/C=C/Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C(C)C)n(C)c1=O
InChIInChI=1S/C17H24N6O2/c1-7-8-9-21-15(24)13-14(20(6)17(21)25)18-16-22(13)12(5)11(4)19-23(16)10(2)3/h7-8,10,12H,9H2,1-6H3/b8-7+/t12-/m1/s1
InChIKeyVVZXJHVTTHJTAX-ABZNLYFFSA-N
XLogP1.64
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Launch Full Analysis

Related Compounds

(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)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441917
(4S)-7-[(Z)-but-2-enyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 98442523
1-benzyl-3,9-dimethyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;7-[(E)-but-2-enyl]-3,9-dimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;1-[(E)-but-2-enyl]-3,9-dimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;3,9-dimethyl-1-prop-2-enyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;3,4,9-trimethyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 161455298
(4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509725
1,7-diethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798121
(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)-1,7-dibutyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51410215
(4S)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509680
(4S)-7-butyl-1-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476168
(4R)-7-benzyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40789248
2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 71964028

Frequently Asked Questions

What is the IUPAC name of (4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of (4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 51476306) is (4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for (4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for (4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is C/C=C/Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C(C)C)n(C)c1=O.
What is the InChIKey of (4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is VVZXJHVTTHJTAX-ABZNLYFFSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-7-8-9-21-15(24)13-14(20(6)17(21)25)18-16-22(13)12(5)11(4)19-23(16)10(2)3/h7-8,10,12H,9H2,1-6H3/b8-7+/t12-/m1/s1.
What are the key properties of (4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
(4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 344.42 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-[(E)-but-2-enyl]-3,4,9-trimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 51476306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).