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

C20H34N2O8P- — CID 102341623

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

1-[(2R,4S,5R)-4-[decoxy(hydroxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate (PubChem CID 102341623) has the molecular formula C20H34N2O8P- and a molecular weight of 461.47 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[decoxy(hydroxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-[decoxy(hydroxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate
• PubChem CID: 102341623
• Molecular Formula: C20H34N2O8P-
• Molecular Weight: 461.47 g/mol
• Exact Mass: 461.21
• IUPAC Name: 1-[(2R,4S,5R)-4-[decoxy(hydroxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate
• SMILES: CCCCCCCCCCOP(=O)(O)O[C@H]1C[C@H](n2cc(C)c([O-])nc2=O)O[C@@H]1CO
• InChI: InChI=1S/C20H35N2O8P/c1-3-4-5-6-7-8-9-10-11-28-31(26,27)30-16-12-18(29-17(16)14-23)22-13-15(2)19(24)21-20(22)25/h13,16-18,23H,3-12,14H2,1-2H3,(H,26,27)(H,21,24,25)/p-1/t16-,17+,18+/m0/s1
• InChIKey: PNDRGHOAHYOCPH-RCCFBDPRSA-M
• XLogP: 2.55
• TPSA: 143.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.47
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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,4S,5R)-4-[decoxy(hydroxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate?

The IUPAC name of 1-[(2R,4S,5R)-4-[decoxy(hydroxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate (CID 102341623) is 1-[(2R,4S,5R)-4-[decoxy(hydroxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate.

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

The canonical SMILES for 1-[(2R,4S,5R)-4-[decoxy(hydroxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate is CCCCCCCCCCOP(=O)(O)O[C@H]1C[C@H](n2cc(C)c([O-])nc2=O)O[C@@H]1CO.

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

The InChIKey is PNDRGHOAHYOCPH-RCCFBDPRSA-M. The full InChI is InChI=1S/C20H35N2O8P/c1-3-4-5-6-7-8-9-10-11-28-31(26,27)30-16-12-18(29-17(16)14-23)22-13-15(2)19(24)21-20(22)25/h13,16-18,23H,3-12,14H2,1-2H3,(H,26,27)(H,21,24,25)/p-1/t16-,17+,18+/m0/s1.

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

1-[(2R,4S,5R)-4-[decoxy(hydroxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate has a molecular weight of 461.47 g/mol, XLogP of 2.55, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-[decoxy(hydroxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate is sourced from PubChem (CID 102341623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).