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

C12H19N5O4 — CID 74688318

IUPAC8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESC=CCOCC(O)CN1C(N)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C12H19N5O4/c1-3-4-21-6-7(18)5-17-8-9(14-11(17)13)16(2)12(20)15-10(8)19/h3,7-9,18H,1,4-6H2,2H3,(H2,13,14)(H,15,19,20)
InChIKeyXDZAJCQQMLCZEX-UHFFFAOYSA-N
MW297.32 g/mol
LogP-1.94
Rot. Bonds6

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

8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 74688318) has the molecular formula C12H19N5O4 and a molecular weight of 297.32 g/mol. Its IUPAC name is 8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID74688318
Molecular FormulaC12H19N5O4
Molecular Weight297.32 g/mol
Exact Mass297.14
IUPAC Name8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESC=CCOCC(O)CN1C(N)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C12H19N5O4/c1-3-4-21-6-7(18)5-17-8-9(14-11(17)13)16(2)12(20)15-10(8)19/h3,7-9,18H,1,4-6H2,2H3,(H2,13,14)(H,15,19,20)
InChIKeyXDZAJCQQMLCZEX-UHFFFAOYSA-N
XLogP-1.94
TPSA120.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 5-1.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-bromo-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 72728184
7-(2-Hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327275
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)-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
8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74688317
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)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 74688318) is 8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione is C=CCOCC(O)CN1C(N)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is XDZAJCQQMLCZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-3-4-21-6-7(18)5-17-8-9(14-11(17)13)16(2)12(20)15-10(8)19/h3,7-9,18H,1,4-6H2,2H3,(H2,13,14)(H,15,19,20).
What are the key properties of 8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 297.32 g/mol, XLogP of -1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74688318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).