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

C17H24N4O9 — CID 167279517

About 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

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 (PubChem CID 167279517) has the molecular formula C17H24N4O9 and a molecular weight of 428.40 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167279517
• Molecular Formula: C17H24N4O9
• Molecular Weight: 428.40 g/mol
• Exact Mass: 428.15
• IUPAC Name: 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
• SMILES: C[C@@H](O)[C@H](N)C(O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC/C=C\C(=O)O[C@@H]21
• InChI: InChI=1S/C17H24N4O9/c1-8(22)12(18)16(24)28-7-9-13-14(27-6-2-3-11(23)30-13)15(29-9)21-5-4-10(20-26)19-17(21)25/h2-5,8-9,12-16,22,24,26H,6-7,18H2,1H3,(H,19,20,25)/b3-2-/t8-,9-,12+,13-,14-,15-,16?/m1/s1
• InChIKey: GDJLNFYLEGOWJH-SNROQGDVSA-N
• XLogP: -2.15
• TPSA: 187.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.40
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H](O)[C@H](N)C(O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC/C=C\C(=O)O[C@@H]21.

What is the InChIKey of 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?

The InChIKey is GDJLNFYLEGOWJH-SNROQGDVSA-N. The full InChI is InChI=1S/C17H24N4O9/c1-8(22)12(18)16(24)28-7-9-13-14(27-6-2-3-11(23)30-13)15(29-9)21-5-4-10(20-26)19-17(21)25/h2-5,8-9,12-16,22,24,26H,6-7,18H2,1H3,(H,19,20,25)/b3-2-/t8-,9-,12+,13-,14-,15-,16?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 428.40 g/mol, XLogP of -2.15, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167279517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).