[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate

C21H32FN2O16P — CID 123161775

IUPAC[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate
SMILESCOCCOC(=O)OCOP(=O)(OCOC(=O)OCCOC)OCC1(CF)OC(n2ccc(=O)[nH]c2=O)C(C)C1O
InChIInChI=1S/C21H32FN2O16P/c1-14-16(26)21(10-22,40-17(14)24-5-4-15(25)23-18(24)27)11-37-41(30,38-12-35-19(28)33-8-6-31-2)39-13-36-20(29)34-9-7-32-3/h4-5,14,16-17,26H,6-13H2,1-3H3,(H,23,25,27)
InChIKeyDJMILGUXUSDYCN-UHFFFAOYSA-N
MW618.46 g/mol
LogP0.44
Rot. Bonds17

About [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate

[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate (PubChem CID 123161775) has the molecular formula C21H32FN2O16P and a molecular weight of 618.46 g/mol. Its IUPAC name is [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate.

Molecular Properties

Compound Name[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate
PubChem CID123161775
Molecular FormulaC21H32FN2O16P
Molecular Weight618.46 g/mol
Exact Mass618.15
IUPAC Name[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate
SMILESCOCCOC(=O)OCOP(=O)(OCOC(=O)OCCOC)OCC1(CF)OC(n2ccc(=O)[nH]c2=O)C(C)C1O
InChIInChI=1S/C21H32FN2O16P/c1-14-16(26)21(10-22,40-17(14)24-5-4-15(25)23-18(24)27)11-37-41(30,38-12-35-19(28)33-8-6-31-2)39-13-36-20(29)34-9-7-32-3/h4-5,14,16-17,26H,6-13H2,1-3H3,(H,23,25,27)
InChIKeyDJMILGUXUSDYCN-UHFFFAOYSA-N
XLogP0.44
TPSA218.60 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.46
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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'}

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Related Compounds

[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate
CID 144828889
[[(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
[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71621354
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(1-propan-2-yloxycarbonyloxyethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 134359712
[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 123773219
[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 123399851
[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-methyloxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxymethyl oxetan-3-yl carbonate
CID 123883629
[2,2-dimethylpropanoyloxymethoxy-[[(2S,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 144766611
[[(2R,3R,4R,5R)-2-(1-azidoethenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 134547127
[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 118596044
[[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-3-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 147415223
[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118612394

Frequently Asked Questions

What is the IUPAC name of [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate?
The IUPAC name of [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate (CID 123161775) is [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate.
What is the SMILES notation for [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate?
The canonical SMILES for [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate is COCCOC(=O)OCOP(=O)(OCOC(=O)OCCOC)OCC1(CF)OC(n2ccc(=O)[nH]c2=O)C(C)C1O.
What is the InChIKey of [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate?
The InChIKey is DJMILGUXUSDYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN2O16P/c1-14-16(26)21(10-22,40-17(14)24-5-4-15(25)23-18(24)27)11-37-41(30,38-12-35-19(28)33-8-6-31-2)39-13-36-20(29)34-9-7-32-3/h4-5,14,16-17,26H,6-13H2,1-3H3,(H,23,25,27).
What are the key properties of [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate?
[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate has a molecular weight of 618.46 g/mol, XLogP of 0.44, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate is sourced from PubChem (CID 123161775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).