[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethoxycarbonyloxymethoxy]phosphoryl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate

C25H40FN2O19P — CID 118596048

About [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethoxycarbonyloxymethoxy]phosphoryl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate

[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethoxycarbonyloxymethoxy]phosphoryl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate (PubChem CID 118596048) has the molecular formula C25H40FN2O19P and a molecular weight of 722.56 g/mol. Its IUPAC name is [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethoxycarbonyloxymethoxy]phosphoryl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate.

Molecular Properties

• Compound Name: [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethoxycarbonyloxymethoxy]phosphoryl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate
• PubChem CID: 118596048
• Molecular Formula: C25H40FN2O19P
• Molecular Weight: 722.56 g/mol
• Exact Mass: 722.19
• IUPAC Name: [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethoxycarbonyloxymethoxy]phosphoryl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate
• SMILES: COCCOCCOC(=O)OCOP(=O)(OCOC(=O)OCCOCCOC)OC[C@@]1(CF)OC(n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C25H40FN2O19P/c1-24(34)19(30)25(14-26,47-20(24)28-5-4-18(29)27-21(28)31)15-44-48(35,45-16-42-22(32)40-12-10-38-8-6-36-2)46-17-43-23(33)41-13-11-39-9-7-37-3/h4-5,19-20,30,34H,6-17H2,1-3H3,(H,27,29,31)/t19-,20?,24+,25+/m0/s1
• InChIKey: FNPQZLOVRVPIKN-XDZXVQLDSA-N
• XLogP: -0.41
• TPSA: 257.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.56
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethoxycarbonyloxymethoxy]phosphoryl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate?

The IUPAC name of [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethoxycarbonyloxymethoxy]phosphoryl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate (CID 118596048) is [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethoxycarbonyloxymethoxy]phosphoryl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate.

What is the SMILES notation for [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethoxycarbonyloxymethoxy]phosphoryl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate?

The canonical SMILES for [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethoxycarbonyloxymethoxy]phosphoryl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate is COCCOCCOC(=O)OCOP(=O)(OCOC(=O)OCCOCCOC)OC[C@@]1(CF)OC(n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethoxycarbonyloxymethoxy]phosphoryl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate?

The InChIKey is FNPQZLOVRVPIKN-XDZXVQLDSA-N. The full InChI is InChI=1S/C25H40FN2O19P/c1-24(34)19(30)25(14-26,47-20(24)28-5-4-18(29)27-21(28)31)15-44-48(35,45-16-42-22(32)40-12-10-38-8-6-36-2)46-17-43-23(33)41-13-11-39-9-7-37-3/h4-5,19-20,30,34H,6-17H2,1-3H3,(H,27,29,31)/t19-,20?,24+,25+/m0/s1.

What are the key properties of [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethoxycarbonyloxymethoxy]phosphoryl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate?

[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethoxycarbonyloxymethoxy]phosphoryl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate has a molecular weight of 722.56 g/mol, XLogP of -0.41, 23 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2-methoxyethoxy)ethoxycarbonyloxymethoxy]phosphoryl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate is sourced from PubChem (CID 118596048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).