[3-[(3aR,4R,6R,6aS)-6-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,3-dimethylbutanoate

C30H46FN2O16P — CID 118016720

IUPAC[3-[(3aR,4R,6R,6aS)-6-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,3-dimethylbutanoate
SMILESCOC1O[C@@H]2[C@@](CF)(COP(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)O[C@@H](n3ccc(=O)n(COC(=O)C(C)C(C)C)c3=O)[C@]2(C)O1
InChIInChI=1S/C30H46FN2O16P/c1-17(2)20(7)24(37)41-14-33-21(34)10-11-32(27(33)38)26-29(8)25(47-28(40-9)49-29)30(12-31,48-26)13-44-50(39,45-15-42-22(35)18(3)4)46-16-43-23(36)19(5)6/h10-11,17-20,25-26,28H,12-16H2,1-9H3/t20?,25-,26+,28?,29+,30+/m0/s1
InChIKeyKYEUNARLXLZLCV-DJPZYNBFSA-N
MW740.67 g/mol
LogP2.62
Rot. Bonds18

About [3-[(3aR,4R,6R,6aS)-6-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,3-dimethylbutanoate

[3-[(3aR,4R,6R,6aS)-6-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,3-dimethylbutanoate (PubChem CID 118016720) has the molecular formula C30H46FN2O16P and a molecular weight of 740.67 g/mol. Its IUPAC name is [3-[(3aR,4R,6R,6aS)-6-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,3-dimethylbutanoate.

Molecular Properties

Compound Name[3-[(3aR,4R,6R,6aS)-6-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,3-dimethylbutanoate
PubChem CID118016720
Molecular FormulaC30H46FN2O16P
Molecular Weight740.67 g/mol
Exact Mass740.26
IUPAC Name[3-[(3aR,4R,6R,6aS)-6-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,3-dimethylbutanoate
SMILESCOC1O[C@@H]2[C@@](CF)(COP(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)O[C@@H](n3ccc(=O)n(COC(=O)C(C)C(C)C)c3=O)[C@]2(C)O1
InChIInChI=1S/C30H46FN2O16P/c1-17(2)20(7)24(37)41-14-33-21(34)10-11-32(27(33)38)26-29(8)25(47-28(40-9)49-29)30(12-31,48-26)13-44-50(39,45-15-42-22(35)18(3)4)46-16-43-23(36)19(5)6/h10-11,17-20,25-26,28H,12-16H2,1-9H3/t20?,25-,26+,28?,29+,30+/m0/s1
InChIKeyKYEUNARLXLZLCV-DJPZYNBFSA-N
XLogP2.62
TPSA204.58 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.67
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

[3-[4-acetyloxy-5-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-5-(fluoromethyl)-3-hydroxy-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate
CID 123374451
[3-[(2R,3R,4S,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(fluoromethyl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 175678008
[3-[(2R,3R,4S,5R)-5-[bis(ethoxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(fluoromethyl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 175676148
[3-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-[[methoxycarbonyloxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methoxy-methylphosphinic acid
CID 118595280
[3-[(2R,4S,5S,6R)-6-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-4-formyl-4,5-dihydroxyoxan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 2-amino-3-methylbutanoate
CID 144828743
[3-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]-2,6-dioxopyrimidin-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134366140
[[(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
[(2S,3S,4R,5R)-5-[3-[[2-(diethylamino)acetyl]oxymethyl]-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 177261202
[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
CID 135197834
[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2-methoxyethyl carbonate
CID 123161775
[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-3-yl] 2-(carbamoylamino)-3-methylbutanoate;[(2R,3S,4R,5R)-2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-4-hydroxy-4-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;hydrochloride
CID 161013467
[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
CID 158443829

Frequently Asked Questions

What is the IUPAC name of [3-[(3aR,4R,6R,6aS)-6-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,3-dimethylbutanoate?
The IUPAC name of [3-[(3aR,4R,6R,6aS)-6-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,3-dimethylbutanoate (CID 118016720) is [3-[(3aR,4R,6R,6aS)-6-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,3-dimethylbutanoate.
What is the SMILES notation for [3-[(3aR,4R,6R,6aS)-6-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,3-dimethylbutanoate?
The canonical SMILES for [3-[(3aR,4R,6R,6aS)-6-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,3-dimethylbutanoate is COC1O[C@@H]2[C@@](CF)(COP(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)O[C@@H](n3ccc(=O)n(COC(=O)C(C)C(C)C)c3=O)[C@]2(C)O1.
What is the InChIKey of [3-[(3aR,4R,6R,6aS)-6-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,3-dimethylbutanoate?
The InChIKey is KYEUNARLXLZLCV-DJPZYNBFSA-N. The full InChI is InChI=1S/C30H46FN2O16P/c1-17(2)20(7)24(37)41-14-33-21(34)10-11-32(27(33)38)26-29(8)25(47-28(40-9)49-29)30(12-31,48-26)13-44-50(39,45-15-42-22(35)18(3)4)46-16-43-23(36)19(5)6/h10-11,17-20,25-26,28H,12-16H2,1-9H3/t20?,25-,26+,28?,29+,30+/m0/s1.
What are the key properties of [3-[(3aR,4R,6R,6aS)-6-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,3-dimethylbutanoate?
[3-[(3aR,4R,6R,6aS)-6-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,3-dimethylbutanoate has a molecular weight of 740.67 g/mol, XLogP of 2.62, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3aR,4R,6R,6aS)-6-[bis(2-methylpropanoyloxymethoxy)phosphoryloxymethyl]-6-(fluoromethyl)-2-methoxy-3a-methyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]methyl 2,3-dimethylbutanoate is sourced from PubChem (CID 118016720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).