[2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C22H36FN2O12P — CID 122698141

IUPAC[2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@@]1(C)O[C@@H](N2C=CC(O)NC2=O)[C@H](F)[C@@H]1O
InChIInChI=1S/C22H36FN2O12P/c1-20(2,3)17(28)32-11-35-38(31,36-12-33-18(29)21(4,5)6)34-10-22(7)15(27)14(23)16(37-22)25-9-8-13(26)24-19(25)30/h8-9,13-16,26-27H,10-12H2,1-7H3,(H,24,30)/t13?,14-,15+,16-,22-/m1/s1
InChIKeyHPGOMWLMNLTXIY-LSKLOBMBSA-N
MW570.50 g/mol
LogP1.91
Rot. Bonds10

About [2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 122698141) has the molecular formula C22H36FN2O12P and a molecular weight of 570.50 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID122698141
Molecular FormulaC22H36FN2O12P
Molecular Weight570.50 g/mol
Exact Mass570.20
IUPAC Name[2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@@]1(C)O[C@@H](N2C=CC(O)NC2=O)[C@H](F)[C@@H]1O
InChIInChI=1S/C22H36FN2O12P/c1-20(2,3)17(28)32-11-35-38(31,36-12-33-18(29)21(4,5)6)34-10-22(7)15(27)14(23)16(37-22)25-9-8-13(26)24-19(25)30/h8-9,13-16,26-27H,10-12H2,1-7H3,(H,24,30)/t13?,14-,15+,16-,22-/m1/s1
InChIKeyHPGOMWLMNLTXIY-LSKLOBMBSA-N
XLogP1.91
TPSA179.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 122698141) is [2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@@]1(C)O[C@@H](N2C=CC(O)NC2=O)[C@H](F)[C@@H]1O.
What is the InChIKey of [2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is HPGOMWLMNLTXIY-LSKLOBMBSA-N. The full InChI is InChI=1S/C22H36FN2O12P/c1-20(2,3)17(28)32-11-35-38(31,36-12-33-18(29)21(4,5)6)34-10-22(7)15(27)14(23)16(37-22)25-9-8-13(26)24-19(25)30/h8-9,13-16,26-27H,10-12H2,1-7H3,(H,24,30)/t13?,14-,15+,16-,22-/m1/s1.
What are the key properties of [2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 570.50 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 122698141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).