8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C13H20N5O4+ — CID 74688317

IUPAC8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESC=CCOCC(O)C[N+]1=C(N)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H19N5O4/c1-4-5-22-7-8(19)6-18-9-10(15-12(18)14)16(2)13(21)17(3)11(9)20/h4,8-9,14,19H,1,5-7H2,2-3H3/p+1
InChIKeyUUCBGCDORZHCNR-UHFFFAOYSA-O
MW310.33 g/mol
LogP-1.82
Rot. Bonds6

About 8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 74688317) has the molecular formula C13H20N5O4+ and a molecular weight of 310.33 g/mol. Its IUPAC name is 8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID74688317
Molecular FormulaC13H20N5O4+
Molecular Weight310.33 g/mol
Exact Mass310.15
IUPAC Name8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESC=CCOCC(O)C[N+]1=C(N)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H19N5O4/c1-4-5-22-7-8(19)6-18-9-10(15-12(18)14)16(2)13(21)17(3)11(9)20/h4,8-9,14,19H,1,5-7H2,2-3H3/p+1
InChIKeyUUCBGCDORZHCNR-UHFFFAOYSA-O
XLogP-1.82
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 5-1.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-bromo-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 72728184
7-(2-Hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327503
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-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
CID 74688312
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)-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

Frequently Asked Questions

What is the IUPAC name of 8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 74688317) is 8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is C=CCOCC(O)C[N+]1=C(N)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is UUCBGCDORZHCNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N5O4/c1-4-5-22-7-8(19)6-18-9-10(15-12(18)14)16(2)13(21)17(3)11(9)20/h4,8-9,14,19H,1,5-7H2,2-3H3/p+1.
What are the key properties of 8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 310.33 g/mol, XLogP of -1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74688317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).