8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C19H25N8O7+ — CID 156592941

IUPAC8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-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/c2c(O)n(C)c(=O)n(C)c2=O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H24N8O7/c1-6-7-34-9-10(28)8-27-12-13(23(2)18(32)26(5)16(12)31)20-17(27)22-21-11-14(29)24(3)19(33)25(4)15(11)30/h6,10,12,28H,1,7-9H2,2-5H3/p+1
InChIKeyJNKXCUOAXAXVAS-UHFFFAOYSA-O
MW477.46 g/mol
LogP-1.89
Rot. Bonds7

About 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 156592941) has the molecular formula C19H25N8O7+ and a molecular weight of 477.46 g/mol. Its IUPAC name is 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID156592941
Molecular FormulaC19H25N8O7+
Molecular Weight477.46 g/mol
Exact Mass477.18
IUPAC Name8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-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/c2c(O)n(C)c(=O)n(C)c2=O)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H24N8O7/c1-6-7-34-9-10(28)8-27-12-13(23(2)18(32)26(5)16(12)31)20-17(27)22-21-11-14(29)24(3)19(33)25(4)15(11)30/h6,10,12,28H,1,7-9H2,2-5H3/p+1
InChIKeyJNKXCUOAXAXVAS-UHFFFAOYSA-O
XLogP-1.89
TPSA174.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 5-1.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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)-1,3-dimethyl-8-morpholin-4-ium-4-ylidene-5H-purine-2,6-dione
CID 73329049
7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74688310
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-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 156590310
8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 156590451
8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 156593008

Frequently Asked Questions

What is the IUPAC name of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 156592941) is 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-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/c2c(O)n(C)c(=O)n(C)c2=O)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is JNKXCUOAXAXVAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24N8O7/c1-6-7-34-9-10(28)8-27-12-13(23(2)18(32)26(5)16(12)31)20-17(27)22-21-11-14(29)24(3)19(33)25(4)15(11)30/h6,10,12,28H,1,7-9H2,2-5H3/p+1.
What are the key properties of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 477.46 g/mol, XLogP of -1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 156592941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).