[(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

C15H18N4O10 — CID 167279291

About [(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

[(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 (PubChem CID 167279291) has the molecular formula C15H18N4O10 and a molecular weight of 414.33 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 167279291
• Molecular Formula: C15H18N4O10
• Molecular Weight: 414.33 g/mol
• Exact Mass: 414.10
• IUPAC Name: [(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
• SMILES: C[C@@H](O)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC(=O)C(=O)O[C@@H]21
• InChI: InChI=1S/C15H18N4O10/c1-5(20)8(16)12(21)26-4-6-9-10(29-14(23)13(22)28-9)11(27-6)19-3-2-7(18-25)17-15(19)24/h2-3,5-6,8-11,20,25H,4,16H2,1H3,(H,17,18,24)/t5-,6-,8+,9-,10-,11-/m1/s1
• InChIKey: SRMCAEYAUXWAIS-DPNFPWLCSA-N
• XLogP: -2.97
• TPSA: 201.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.33
LogP ≤ 5	-2.97
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

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

What is the InChIKey of [(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?

The InChIKey is SRMCAEYAUXWAIS-DPNFPWLCSA-N. The full InChI is InChI=1S/C15H18N4O10/c1-5(20)8(16)12(21)26-4-6-9-10(29-14(23)13(22)28-9)11(27-6)19-3-2-7(18-25)17-15(19)24/h2-3,5-6,8-11,20,25H,4,16H2,1H3,(H,17,18,24)/t5-,6-,8+,9-,10-,11-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 414.33 g/mol, XLogP of -2.97, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 167279291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).