1-[(2R,3R,4S,5R)-4-[2-ethoxyethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate

C13H20N2O10P- — CID 102111337

About 1-[(2R,3R,4S,5R)-4-[2-ethoxyethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate

1-[(2R,3R,4S,5R)-4-[2-ethoxyethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate (PubChem CID 102111337) has the molecular formula C13H20N2O10P- and a molecular weight of 395.28 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-4-[2-ethoxyethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-4-[2-ethoxyethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate
• PubChem CID: 102111337
• Molecular Formula: C13H20N2O10P-
• Molecular Weight: 395.28 g/mol
• Exact Mass: 395.09
• IUPAC Name: 1-[(2R,3R,4S,5R)-4-[2-ethoxyethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate
• SMILES: CCOCCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc([O-])nc2=O)O[C@@H]1CO
• InChI: InChI=1S/C13H21N2O10P/c1-2-22-5-6-23-26(20,21)25-11-8(7-16)24-12(10(11)18)15-4-3-9(17)14-13(15)19/h3-4,8,10-12,16,18H,2,5-7H2,1H3,(H,20,21)(H,14,17,19)/p-1/t8-,10-,11-,12-/m1/s1
• InChIKey: DHDFDZZOWLGPCC-HJQYOEGKSA-M
• XLogP: -1.89
• TPSA: 172.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.28
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-4-[2-ethoxyethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate?

The IUPAC name of 1-[(2R,3R,4S,5R)-4-[2-ethoxyethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate (CID 102111337) is 1-[(2R,3R,4S,5R)-4-[2-ethoxyethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-4-[2-ethoxyethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate?

The canonical SMILES for 1-[(2R,3R,4S,5R)-4-[2-ethoxyethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate is CCOCCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc([O-])nc2=O)O[C@@H]1CO.

What is the InChIKey of 1-[(2R,3R,4S,5R)-4-[2-ethoxyethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate?

The InChIKey is DHDFDZZOWLGPCC-HJQYOEGKSA-M. The full InChI is InChI=1S/C13H21N2O10P/c1-2-22-5-6-23-26(20,21)25-11-8(7-16)24-12(10(11)18)15-4-3-9(17)14-13(15)19/h3-4,8,10-12,16,18H,2,5-7H2,1H3,(H,20,21)(H,14,17,19)/p-1/t8-,10-,11-,12-/m1/s1.

What are the key properties of 1-[(2R,3R,4S,5R)-4-[2-ethoxyethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate?

1-[(2R,3R,4S,5R)-4-[2-ethoxyethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate has a molecular weight of 395.28 g/mol, XLogP of -1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-4-[2-ethoxyethoxy(hydroxy)phosphoryl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-olate is sourced from PubChem (CID 102111337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).