[(3Z,6aS,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl 4-propan-2-ylbenzoate

C23H23N3O9 — CID 166560343

IUPAC[(3Z,6aS,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(NO)nc3=O)[C@H]3OC(=O)/C=C\C(=O)OC23)cc1
InChIInChI=1S/C23H23N3O9/c1-12(2)13-3-5-14(6-4-13)22(29)32-11-15-19-20(35-18(28)8-7-17(27)34-19)21(33-15)26-10-9-16(25-31)24-23(26)30/h3-10,12,15,19-21,31H,11H2,1-2H3,(H,24,25,30)/b8-7-/t15-,19?,20+,21-/m1/s1
InChIKeyKZJHIFQTKFZDEP-YSXNFHTBSA-N
MW485.45 g/mol
LogP1.32
Rot. Bonds6

About [(3Z,6aS,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl 4-propan-2-ylbenzoate

[(3Z,6aS,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl 4-propan-2-ylbenzoate (PubChem CID 166560343) has the molecular formula C23H23N3O9 and a molecular weight of 485.45 g/mol. Its IUPAC name is [(3Z,6aS,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[(3Z,6aS,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl 4-propan-2-ylbenzoate
PubChem CID166560343
Molecular FormulaC23H23N3O9
Molecular Weight485.45 g/mol
Exact Mass485.14
IUPAC Name[(3Z,6aS,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(NO)nc3=O)[C@H]3OC(=O)/C=C\C(=O)OC23)cc1
InChIInChI=1S/C23H23N3O9/c1-12(2)13-3-5-14(6-4-13)22(29)32-11-15-19-20(35-18(28)8-7-17(27)34-19)21(33-15)26-10-9-16(25-31)24-23(26)30/h3-10,12,15,19-21,31H,11H2,1-2H3,(H,24,25,30)/b8-7-/t15-,19?,20+,21-/m1/s1
InChIKeyKZJHIFQTKFZDEP-YSXNFHTBSA-N
XLogP1.32
TPSA155.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3Z,6aS,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl 4-propan-2-ylbenzoate with MolForge

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Related Compounds

[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methoxybenzoate
CID 167279270
[(4aR,5R,7R,7aR)-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl (2S)-2-methylbutanoate
CID 166560371
[(4aR,5R,7R,7aR)-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl (2R)-2-methylbutanoate
CID 166560290
[(4aR,5R,7R,7aR)-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl (2S,3R)-2-amino-3-hydroxybutanoate
CID 167279291
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 167279276
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate
CID 167279104
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 167279399
[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methoxybenzoate
CID 167279085
1-[(3Z,6aR,7R,9R,9aR)-7-[[(2S,3R)-2-amino-1,3-dihydroxybutoxy]methyl]-5-oxo-6a,7,9,9a-tetrahydro-2H-furo[3,4-b][1,4]dioxocin-9-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 167279517
[(5R,7R)-5-[4-[[(2R)-2-amino-3-methylbutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl benzoate
CID 171724854
1-[(3aR,4R,6R,6aR)-6-[[hydroxy(methylamino)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 167279275
[(3aR,4R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl bicyclo[2.2.2]octane-1-carboxylate
CID 167279314

Frequently Asked Questions

What is the IUPAC name of [(3Z,6aS,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl 4-propan-2-ylbenzoate?
The IUPAC name of [(3Z,6aS,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl 4-propan-2-ylbenzoate (CID 166560343) is [(3Z,6aS,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl 4-propan-2-ylbenzoate.
What is the SMILES notation for [(3Z,6aS,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl 4-propan-2-ylbenzoate?
The canonical SMILES for [(3Z,6aS,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(NO)nc3=O)[C@H]3OC(=O)/C=C\C(=O)OC23)cc1.
What is the InChIKey of [(3Z,6aS,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl 4-propan-2-ylbenzoate?
The InChIKey is KZJHIFQTKFZDEP-YSXNFHTBSA-N. The full InChI is InChI=1S/C23H23N3O9/c1-12(2)13-3-5-14(6-4-13)22(29)32-11-15-19-20(35-18(28)8-7-17(27)34-19)21(33-15)26-10-9-16(25-31)24-23(26)30/h3-10,12,15,19-21,31H,11H2,1-2H3,(H,24,25,30)/b8-7-/t15-,19?,20+,21-/m1/s1.
What are the key properties of [(3Z,6aS,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl 4-propan-2-ylbenzoate?
[(3Z,6aS,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl 4-propan-2-ylbenzoate has a molecular weight of 485.45 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,6aS,7R,9R)-7-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,5-dioxo-6a,7,9,9a-tetrahydrofuro[3,4-b][1,4]dioxocin-9-yl]methyl 4-propan-2-ylbenzoate is sourced from PubChem (CID 166560343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).