8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione

C14H21N5O4 — CID 6484522

IUPAC8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione
SMILESC=CCOCC(O)Cn1c(NCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H21N5O4/c1-4-6-23-8-9(20)7-19-10-11(16-13(19)15-5-2)18(3)14(22)17-12(10)21/h4,9,20H,1,5-8H2,2-3H3,(H,15,16)(H,17,21,22)
InChIKeyFGIOFFJCMLSHPY-UHFFFAOYSA-N
MW323.35 g/mol
LogP-0.58
Rot. Bonds8

About 8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione

8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione (PubChem CID 6484522) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione
PubChem CID6484522
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione
SMILESC=CCOCC(O)Cn1c(NCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H21N5O4/c1-4-6-23-8-9(20)7-19-10-11(16-13(19)15-5-2)18(3)14(22)17-12(10)21/h4,9,20H,1,5-8H2,2-3H3,(H,15,16)(H,17,21,22)
InChIKeyFGIOFFJCMLSHPY-UHFFFAOYSA-N
XLogP-0.58
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione
CID 6484519
7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 6491972
8-(ethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 3132253
8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
CID 1115644
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
7-[(2R)-2,3-dihydroxypropyl]-3-methyl-8-(methylamino)purine-2,6-dione
CID 706629
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 16805172
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588
7-(2,3-dihydroxypropyl)-8-hydrazinyl-3-methylpurine-2,6-dione
CID 3144865
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 3814053
8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40537553
8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione
CID 3103840

Frequently Asked Questions

What is the IUPAC name of 8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione (CID 6484522) is 8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione is C=CCOCC(O)Cn1c(NCC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is FGIOFFJCMLSHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-4-6-23-8-9(20)7-19-10-11(16-13(19)15-5-2)18(3)14(22)17-12(10)21/h4,9,20H,1,5-8H2,2-3H3,(H,15,16)(H,17,21,22).
What are the key properties of 8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione?
8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 323.35 g/mol, XLogP of -0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 6484522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).