7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione

C17H28N6O4 — CID 73327503

IUPAC7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESC=CCOCC(O)CN1C(N2CCN(C)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H28N6O4/c1-4-9-27-11-12(24)10-23-13-14(21(3)17(26)19-15(13)25)18-16(23)22-7-5-20(2)6-8-22/h4,12-14,24H,1,5-11H2,2-3H3,(H,19,25,26)
InChIKeyUNAWHEIAAPYLDE-UHFFFAOYSA-N
MW380.45 g/mol
LogP-1.65
Rot. Bonds6

About 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione

7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione (PubChem CID 73327503) has the molecular formula C17H28N6O4 and a molecular weight of 380.45 g/mol. Its IUPAC name is 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
PubChem CID73327503
Molecular FormulaC17H28N6O4
Molecular Weight380.45 g/mol
Exact Mass380.22
IUPAC Name7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESC=CCOCC(O)CN1C(N2CCN(C)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H28N6O4/c1-4-9-27-11-12(24)10-23-13-14(21(3)17(26)19-15(13)25)18-16(23)22-7-5-20(2)6-8-22/h4,12-14,24H,1,5-11H2,2-3H3,(H,19,25,26)
InChIKeyUNAWHEIAAPYLDE-UHFFFAOYSA-N
XLogP-1.65
TPSA100.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
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

7-(2-Hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327770
7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-morpholin-4-ium-4-ylidene-5H-purine-2,6-dione
CID 73329049
7-(2-Hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 73452750
7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74688310
8-(cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74688313
7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74688315
8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74688317
8-Amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74688318
7-(2-Hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 74688319
8-(Azepan-1-yl)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74688320
8-(Butan-2-ylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74688339
8-(Cyclohexylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74688340

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione (CID 73327503) is 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione is C=CCOCC(O)CN1C(N2CCN(C)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
The InChIKey is UNAWHEIAAPYLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O4/c1-4-9-27-11-12(24)10-23-13-14(21(3)17(26)19-15(13)25)18-16(23)22-7-5-20(2)6-8-22/h4,12-14,24H,1,5-11H2,2-3H3,(H,19,25,26).
What are the key properties of 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione?
7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione has a molecular weight of 380.45 g/mol, XLogP of -1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73327503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).