[2-azido-2-ethyl-4-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] benzoate;1-[5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-ethoxypyrimidin-2-one

C32H37N13O9 — CID 159307839

IUPAC[2-azido-2-ethyl-4-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] benzoate;1-[5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-ethoxypyrimidin-2-one
SMILESCCC1(N=[N+]=[N-])OC(n2ccc(-n3cncn3)nc2=O)C(C)C1OC(=O)c1ccccc1.CCOc1ccn(C2OC(CO)(N=[N+]=[N-])C(O)C2C)c(=O)n1
InChIInChI=1S/C20H20N8O4.C12H17N5O5/c1-3-20(25-26-21)16(31-18(29)14-7-5-4-6-8-14)13(2)17(32-20)27-10-9-15(24-19(27)30)28-12-22-11-23-28;1-3-21-8-4-5-17(11(20)14-8)10-7(2)9(19)12(6-18,22-10)15-16-13/h4-13,16-17H,3H2,1-2H3;4-5,7,9-10,18-19H,3,6H2,1-2H3
InChIKeyLCDKDDVFVBEKHO-UHFFFAOYSA-N
MW747.73 g/mol
LogP2.80
Rot. Bonds11

About [2-azido-2-ethyl-4-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] benzoate;1-[5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-ethoxypyrimidin-2-one

[2-azido-2-ethyl-4-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] benzoate;1-[5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-ethoxypyrimidin-2-one (PubChem CID 159307839) has the molecular formula C32H37N13O9 and a molecular weight of 747.73 g/mol. Its IUPAC name is [2-azido-2-ethyl-4-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] benzoate;1-[5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-ethoxypyrimidin-2-one.

Molecular Properties

Compound Name[2-azido-2-ethyl-4-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] benzoate;1-[5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-ethoxypyrimidin-2-one
PubChem CID159307839
Molecular FormulaC32H37N13O9
Molecular Weight747.73 g/mol
Exact Mass747.28
IUPAC Name[2-azido-2-ethyl-4-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] benzoate;1-[5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-ethoxypyrimidin-2-one
SMILESCCC1(N=[N+]=[N-])OC(n2ccc(-n3cncn3)nc2=O)C(C)C1OC(=O)c1ccccc1.CCOc1ccn(C2OC(CO)(N=[N+]=[N-])C(O)C2C)c(=O)n1
InChIInChI=1S/C20H20N8O4.C12H17N5O5/c1-3-20(25-26-21)16(31-18(29)14-7-5-4-6-8-14)13(2)17(32-20)27-10-9-15(24-19(27)30)28-12-22-11-23-28;1-3-21-8-4-5-17(11(20)14-8)10-7(2)9(19)12(6-18,22-10)15-16-13/h4-13,16-17H,3H2,1-2H3;4-5,7,9-10,18-19H,3,6H2,1-2H3
InChIKeyLCDKDDVFVBEKHO-UHFFFAOYSA-N
XLogP2.80
TPSA292.46 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.73
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-azido-2-ethyl-4-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] benzoate;1-[5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-ethoxypyrimidin-2-one?
The IUPAC name of [2-azido-2-ethyl-4-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] benzoate;1-[5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-ethoxypyrimidin-2-one (CID 159307839) is [2-azido-2-ethyl-4-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] benzoate;1-[5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-ethoxypyrimidin-2-one.
What is the SMILES notation for [2-azido-2-ethyl-4-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] benzoate;1-[5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-ethoxypyrimidin-2-one?
The canonical SMILES for [2-azido-2-ethyl-4-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] benzoate;1-[5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-ethoxypyrimidin-2-one is CCC1(N=[N+]=[N-])OC(n2ccc(-n3cncn3)nc2=O)C(C)C1OC(=O)c1ccccc1.CCOc1ccn(C2OC(CO)(N=[N+]=[N-])C(O)C2C)c(=O)n1.
What is the InChIKey of [2-azido-2-ethyl-4-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] benzoate;1-[5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-ethoxypyrimidin-2-one?
The InChIKey is LCDKDDVFVBEKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O4.C12H17N5O5/c1-3-20(25-26-21)16(31-18(29)14-7-5-4-6-8-14)13(2)17(32-20)27-10-9-15(24-19(27)30)28-12-22-11-23-28;1-3-21-8-4-5-17(11(20)14-8)10-7(2)9(19)12(6-18,22-10)15-16-13/h4-13,16-17H,3H2,1-2H3;4-5,7,9-10,18-19H,3,6H2,1-2H3.
What are the key properties of [2-azido-2-ethyl-4-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] benzoate;1-[5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-ethoxypyrimidin-2-one?
[2-azido-2-ethyl-4-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] benzoate;1-[5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-ethoxypyrimidin-2-one has a molecular weight of 747.73 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-azido-2-ethyl-4-methyl-5-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] benzoate;1-[5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-ethoxypyrimidin-2-one is sourced from PubChem (CID 159307839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).