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

C16H20N8O7 — CID 156590310

IUPAC8-[(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
SMILESC=CCOCC(O)CN1C(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H20N8O7/c1-3-4-31-6-7(25)5-24-9-10(23(2)16(30)20-13(9)28)17-14(24)22-21-8-11(26)18-15(29)19-12(8)27/h3,7,9-10,25H,1,4-6H2,2H3,(H,20,28,30)(H3,18,19,26,27,29)/b22-21+
InChIKeyKRLDKOCUWGWWCE-QURGRASLSA-N
MW436.39 g/mol
LogP-2.04
Rot. Bonds7

About 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

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 (PubChem CID 156590310) has the molecular formula C16H20N8O7 and a molecular weight of 436.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[(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
PubChem CID156590310
Molecular FormulaC16H20N8O7
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC Name8-[(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
SMILESC=CCOCC(O)CN1C(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H20N8O7/c1-3-4-31-6-7(25)5-24-9-10(23(2)16(30)20-13(9)28)17-14(24)22-21-8-11(26)18-15(29)19-12(8)27/h3,7,9-10,25H,1,4-6H2,2H3,(H,20,28,30)(H3,18,19,26,27,29)/b22-21+
InChIKeyKRLDKOCUWGWWCE-QURGRASLSA-N
XLogP-2.04
TPSA205.14 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 5-2.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

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-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 73452750
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-(Butan-2-ylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74688339
8-(Dimethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74688353
7-(2,3-Dihydroxypropyl)-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 156591487
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOCC(O)CN1C(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 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?
The InChIKey is KRLDKOCUWGWWCE-QURGRASLSA-N. The full InChI is InChI=1S/C16H20N8O7/c1-3-4-31-6-7(25)5-24-9-10(23(2)16(30)20-13(9)28)17-14(24)22-21-8-11(26)18-15(29)19-12(8)27/h3,7,9-10,25H,1,4-6H2,2H3,(H,20,28,30)(H3,18,19,26,27,29)/b22-21+.
What are the key properties of 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?
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 has a molecular weight of 436.39 g/mol, XLogP of -2.04, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156590310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).