[(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

C21H22N4O10 — CID 167279085

IUPAC[(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
SMILESCOc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(NOC(=O)[C@@H](C)N)nc3=O)[C@@H]3OC(=O)O[C@@H]32)cc1
InChIInChI=1S/C21H22N4O10/c1-10(22)18(26)35-24-14-7-8-25(20(28)23-14)17-16-15(33-21(29)34-16)13(32-17)9-31-19(27)11-3-5-12(30-2)6-4-11/h3-8,10,13,15-17H,9,22H2,1-2H3,(H,23,24,28)/t10-,13-,15-,16-,17-/m1/s1
InChIKeyOHNWSFLOZGFVPN-LLUBIPCPSA-N
MW490.43 g/mol
LogP0.13
Rot. Bonds8

About [(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

[(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 (PubChem CID 167279085) has the molecular formula C21H22N4O10 and a molecular weight of 490.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167279085
Molecular FormulaC21H22N4O10
Molecular Weight490.43 g/mol
Exact Mass490.13
IUPAC Name[(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
SMILESCOc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(NOC(=O)[C@@H](C)N)nc3=O)[C@@H]3OC(=O)O[C@@H]32)cc1
InChIInChI=1S/C21H22N4O10/c1-10(22)18(26)35-24-14-7-8-25(20(28)23-14)17-16-15(33-21(29)34-16)13(32-17)9-31-19(27)11-3-5-12(30-2)6-4-11/h3-8,10,13,15-17H,9,22H2,1-2H3,(H,23,24,28)/t10-,13-,15-,16-,17-/m1/s1
InChIKeyOHNWSFLOZGFVPN-LLUBIPCPSA-N
XLogP0.13
TPSA179.53 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate
CID 167279180
[(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)-2-oxo-6-(propan-2-yloxycarbonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] (2R,3R)-2-amino-3-hydroxybutanoate
CID 167279263
[[1-[(3aR,4R,6R,6aR)-2-oxo-6-(propan-2-yloxymethoxycarbonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] 2-methylpropanoate
CID 167279428
[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-aminopropanoate
CID 167279149
[(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
[(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
[(1R,3R,3aR,11aR)-3-[4-[[(2R)-2-amino-3-hydroxypropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-1-yl]methyl (2S)-2-amino-3-hydroxypropanoate
CID 171724847
[(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate
CID 171724826
[(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 pyridine-3-carboxylate
CID 167279104

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(NOC(=O)[C@@H](C)N)nc3=O)[C@@H]3OC(=O)O[C@@H]32)cc1.
What is the InChIKey of [(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?
The InChIKey is OHNWSFLOZGFVPN-LLUBIPCPSA-N. The full InChI is InChI=1S/C21H22N4O10/c1-10(22)18(26)35-24-14-7-8-25(20(28)23-14)17-16-15(33-21(29)34-16)13(32-17)9-31-19(27)11-3-5-12(30-2)6-4-11/h3-8,10,13,15-17H,9,22H2,1-2H3,(H,23,24,28)/t10-,13-,15-,16-,17-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 490.43 g/mol, XLogP of 0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167279085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).