[(3Z,6aR,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 (2R)-2-amino-3-hydroxypropanoate

C16H18N4O10 — CID 171724823

About [(3Z,6aR,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 (2R)-2-amino-3-hydroxypropanoate

[(3Z,6aR,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 (2R)-2-amino-3-hydroxypropanoate (PubChem CID 171724823) has the molecular formula C16H18N4O10 and a molecular weight of 426.34 g/mol. Its IUPAC name is [(3Z,6aR,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 (2R)-2-amino-3-hydroxypropanoate.

Molecular Properties

• Compound Name: [(3Z,6aR,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 (2R)-2-amino-3-hydroxypropanoate
• PubChem CID: 171724823
• Molecular Formula: C16H18N4O10
• Molecular Weight: 426.34 g/mol
• Exact Mass: 426.10
• IUPAC Name: [(3Z,6aR,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 (2R)-2-amino-3-hydroxypropanoate
• SMILES: N[C@H](CO)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC(=O)/C=C\C(=O)OC21
• InChI: InChI=1S/C16H18N4O10/c17-7(5-21)15(24)27-6-8-12-13(30-11(23)2-1-10(22)29-12)14(28-8)20-4-3-9(19-26)18-16(20)25/h1-4,7-8,12-14,21,26H,5-6,17H2,(H,18,19,25)/b2-1-/t7-,8-,12?,13-,14-/m1/s1
• InChIKey: ITPXJVJOEAAZMU-DQEHTPNQSA-N
• XLogP: -2.80
• TPSA: 201.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.34
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3Z,6aR,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 (2R)-2-amino-3-hydroxypropanoate?

The IUPAC name of [(3Z,6aR,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 (2R)-2-amino-3-hydroxypropanoate (CID 171724823) is [(3Z,6aR,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 (2R)-2-amino-3-hydroxypropanoate.

What is the SMILES notation for [(3Z,6aR,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 (2R)-2-amino-3-hydroxypropanoate?

The canonical SMILES for [(3Z,6aR,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 (2R)-2-amino-3-hydroxypropanoate is N[C@H](CO)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC(=O)/C=C\C(=O)OC21.

What is the InChIKey of [(3Z,6aR,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 (2R)-2-amino-3-hydroxypropanoate?

The InChIKey is ITPXJVJOEAAZMU-DQEHTPNQSA-N. The full InChI is InChI=1S/C16H18N4O10/c17-7(5-21)15(24)27-6-8-12-13(30-11(23)2-1-10(22)29-12)14(28-8)20-4-3-9(19-26)18-16(20)25/h1-4,7-8,12-14,21,26H,5-6,17H2,(H,18,19,25)/b2-1-/t7-,8-,12?,13-,14-/m1/s1.

What are the key properties of [(3Z,6aR,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 (2R)-2-amino-3-hydroxypropanoate?

[(3Z,6aR,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 (2R)-2-amino-3-hydroxypropanoate has a molecular weight of 426.34 g/mol, XLogP of -2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z,6aR,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 (2R)-2-amino-3-hydroxypropanoate is sourced from PubChem (CID 171724823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).