(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

C17H24N6O3 — CID 41476482

IUPAC(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
SMILESC=C(C)Cn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CCCO)n(C)c1=O
InChIInChI=1S/C17H24N6O3/c1-10(2)9-21-15(25)13-14(20(5)17(21)26)18-16-22(7-6-8-24)19-11(3)12(4)23(13)16/h12,24H,1,6-9H2,2-5H3/t12-/m0/s1
InChIKeyTXGIWNMJBQGRML-LBPRGKRZSA-N
MW360.42 g/mol
LogP0.61
Rot. Bonds5

About (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

(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 (PubChem CID 41476482) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41476482
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name(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
SMILESC=C(C)Cn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CCCO)n(C)c1=O
InChIInChI=1S/C17H24N6O3/c1-10(2)9-21-15(25)13-14(20(5)17(21)26)18-16-22(7-6-8-24)19-11(3)12(4)23(13)16/h12,24H,1,6-9H2,2-5H3/t12-/m0/s1
InChIKeyTXGIWNMJBQGRML-LBPRGKRZSA-N
XLogP0.61
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

1-(3-hydroxypropyl)-3,4,9-trimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018521
(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-ethyl-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476168
(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)-7-butyl-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476808
(4R)-3,4,7,9-tetramethyl-1-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509669
(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)-3,4,7,9-tetramethyl-1-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509680
3,4,9-trimethyl-1,7-bis[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626757
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)Cn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CCCO)n(C)c1=O.
What is the InChIKey of (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?
The InChIKey is TXGIWNMJBQGRML-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-10(2)9-21-15(25)13-14(20(5)17(21)26)18-16-22(7-6-8-24)19-11(3)12(4)23(13)16/h12,24H,1,6-9H2,2-5H3/t12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 360.42 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41476482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).