2-[3-(2-amino-6-oxo-1H-purin-7-yl)-2-hydroxypropyl]isoindole-1,3-dione

C16H14N6O4 — CID 135679874

IUPAC2-[3-(2-amino-6-oxo-1H-purin-7-yl)-2-hydroxypropyl]isoindole-1,3-dione
SMILESNc1nc2ncn(CC(O)CN3C(=O)c4ccccc4C3=O)c2c(=O)[nH]1
InChIInChI=1S/C16H14N6O4/c17-16-19-12-11(13(24)20-16)21(7-18-12)5-8(23)6-22-14(25)9-3-1-2-4-10(9)15(22)26/h1-4,7-8,23H,5-6H2,(H3,17,19,20,24)
InChIKeyXGJHHSZMHPMHQR-UHFFFAOYSA-N
MW354.33 g/mol
LogP-0.64
Rot. Bonds4

About 2-[3-(2-amino-6-oxo-1H-purin-7-yl)-2-hydroxypropyl]isoindole-1,3-dione

2-[3-(2-amino-6-oxo-1H-purin-7-yl)-2-hydroxypropyl]isoindole-1,3-dione (PubChem CID 135679874) has the molecular formula C16H14N6O4 and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-[3-(2-amino-6-oxo-1H-purin-7-yl)-2-hydroxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(2-amino-6-oxo-1H-purin-7-yl)-2-hydroxypropyl]isoindole-1,3-dione
PubChem CID135679874
Molecular FormulaC16H14N6O4
Molecular Weight354.33 g/mol
Exact Mass354.11
IUPAC Name2-[3-(2-amino-6-oxo-1H-purin-7-yl)-2-hydroxypropyl]isoindole-1,3-dione
SMILESNc1nc2ncn(CC(O)CN3C(=O)c4ccccc4C3=O)c2c(=O)[nH]1
InChIInChI=1S/C16H14N6O4/c17-16-19-12-11(13(24)20-16)21(7-18-12)5-8(23)6-22-14(25)9-3-1-2-4-10(9)15(22)26/h1-4,7-8,23H,5-6H2,(H3,17,19,20,24)
InChIKeyXGJHHSZMHPMHQR-UHFFFAOYSA-N
XLogP-0.64
TPSA147.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[(3S)-pyrrolidin-3-yl]oxypurine-2,6-dione
CID 11612570
8-(2-Amino-2-methylpropoxy)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 11690713
3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[(3R)-pyrrolidin-3-yl]oxypurine-2,6-dione
CID 11719823
3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[[(2R)-pyrrolidin-2-yl]methoxy]purine-2,6-dione
CID 66962050
3-methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-[[(2S)-pyrrolidin-2-yl]methoxy]purine-2,6-dione
CID 66963065
N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide
CID 1077055
7-{2-[benzyl(2-hydroxyethyl)amino]ethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 646330
8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 73350649
1-benzyl-8-((2-hydroxypropyl)amino)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 4268215
8-(benzyl(2-hydroxyethyl)amino)-3-methyl-7-(2-methylallyl)-1H-purine-2,6(3H,7H)-dione
CID 1081555
Theophylline, 7-(3-(4-(p-fluorobenzoyl)piperidino)-2-hydroxypropyl)-
CID 3070237
8-(Benzyl(methyl)amino)-7-(2-HO-ethyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 942223

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-6-oxo-1H-purin-7-yl)-2-hydroxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(2-amino-6-oxo-1H-purin-7-yl)-2-hydroxypropyl]isoindole-1,3-dione (CID 135679874) is 2-[3-(2-amino-6-oxo-1H-purin-7-yl)-2-hydroxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(2-amino-6-oxo-1H-purin-7-yl)-2-hydroxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(2-amino-6-oxo-1H-purin-7-yl)-2-hydroxypropyl]isoindole-1,3-dione is Nc1nc2ncn(CC(O)CN3C(=O)c4ccccc4C3=O)c2c(=O)[nH]1.
What is the InChIKey of 2-[3-(2-amino-6-oxo-1H-purin-7-yl)-2-hydroxypropyl]isoindole-1,3-dione?
The InChIKey is XGJHHSZMHPMHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O4/c17-16-19-12-11(13(24)20-16)21(7-18-12)5-8(23)6-22-14(25)9-3-1-2-4-10(9)15(22)26/h1-4,7-8,23H,5-6H2,(H3,17,19,20,24).
What are the key properties of 2-[3-(2-amino-6-oxo-1H-purin-7-yl)-2-hydroxypropyl]isoindole-1,3-dione?
2-[3-(2-amino-6-oxo-1H-purin-7-yl)-2-hydroxypropyl]isoindole-1,3-dione has a molecular weight of 354.33 g/mol, XLogP of -0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-6-oxo-1H-purin-7-yl)-2-hydroxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 135679874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).