[[(2R,3R,4S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyamino]phosphonous acid

C9H15N4O8P — CID 152756225

About [[(2R,3R,4S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyamino]phosphonous acid

[[(2R,3R,4S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyamino]phosphonous acid (PubChem CID 152756225) has the molecular formula C9H15N4O8P and a molecular weight of 338.21 g/mol. Its IUPAC name is [[(2R,3R,4S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyamino]phosphonous acid.

Molecular Properties

• Compound Name: [[(2R,3R,4S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyamino]phosphonous acid
• PubChem CID: 152756225
• Molecular Formula: C9H15N4O8P
• Molecular Weight: 338.21 g/mol
• Exact Mass: 338.06
• IUPAC Name: [[(2R,3R,4S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyamino]phosphonous acid
• SMILES: N[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@]1(O)ONP(O)O
• InChI: InChI=1S/C9H15N4O8P/c10-6-7(13-2-1-5(15)11-8(13)16)20-4(3-14)9(6,17)21-12-22(18)19/h1-2,4,6-7,12,14,17-19H,3,10H2,(H,11,15,16)/t4-,6+,7-,9+/m1/s1
• InChIKey: RKMLIGMLMWKFNI-XDFMIENOSA-N
• XLogP: -3.83
• TPSA: 192.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	338.21
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyamino]phosphonous acid?

The IUPAC name of [[(2R,3R,4S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyamino]phosphonous acid (CID 152756225) is [[(2R,3R,4S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyamino]phosphonous acid.

What is the SMILES notation for [[(2R,3R,4S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyamino]phosphonous acid?

The canonical SMILES for [[(2R,3R,4S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyamino]phosphonous acid is N[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@]1(O)ONP(O)O.

What is the InChIKey of [[(2R,3R,4S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyamino]phosphonous acid?

The InChIKey is RKMLIGMLMWKFNI-XDFMIENOSA-N. The full InChI is InChI=1S/C9H15N4O8P/c10-6-7(13-2-1-5(15)11-8(13)16)20-4(3-14)9(6,17)21-12-22(18)19/h1-2,4,6-7,12,14,17-19H,3,10H2,(H,11,15,16)/t4-,6+,7-,9+/m1/s1.

What are the key properties of [[(2R,3R,4S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyamino]phosphonous acid?

[[(2R,3R,4S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyamino]phosphonous acid has a molecular weight of 338.21 g/mol, XLogP of -3.83, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyamino]phosphonous acid is sourced from PubChem (CID 152756225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).