[(3aR,4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-(fluoromethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-[2-(2,2-dimethyl-3-trityloxypropanoyl)sulfanylethyl]phosphinic acid

C42H48FN2O10PS — CID 175677984

IUPAC[(3aR,4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-(fluoromethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-[2-(2,2-dimethyl-3-trityloxypropanoyl)sulfanylethyl]phosphinic acid
SMILESCC(C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)SCCP(=O)(O)OC[C@@]1(CF)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]2(C)OC3(CCCC3)O[C@H]12
InChIInChI=1S/C42H48FN2O10PS/c1-38(2,28-51-42(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32)36(47)57-26-25-56(49,50)52-29-40(27-43)34-39(3,55-41(53-34)22-13-14-23-41)35(54-40)45-24-21-33(46)44-37(45)48/h4-12,15-21,24,34-35H,13-14,22-23,25-29H2,1-3H3,(H,49,50)(H,44,46,48)/t34-,35+,39+,40+/m0/s1
InChIKeyKTKRVUWORVDWMR-NZJMVQNPSA-N
MW822.89 g/mol
LogP6.71
Rot. Bonds15

About [(3aR,4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-(fluoromethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-[2-(2,2-dimethyl-3-trityloxypropanoyl)sulfanylethyl]phosphinic acid

[(3aR,4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-(fluoromethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-[2-(2,2-dimethyl-3-trityloxypropanoyl)sulfanylethyl]phosphinic acid (PubChem CID 175677984) has the molecular formula C42H48FN2O10PS and a molecular weight of 822.89 g/mol. Its IUPAC name is [(3aR,4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-(fluoromethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-[2-(2,2-dimethyl-3-trityloxypropanoyl)sulfanylethyl]phosphinic acid.

Molecular Properties

Compound Name[(3aR,4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-(fluoromethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-[2-(2,2-dimethyl-3-trityloxypropanoyl)sulfanylethyl]phosphinic acid
PubChem CID175677984
Molecular FormulaC42H48FN2O10PS
Molecular Weight822.89 g/mol
Exact Mass822.28
IUPAC Name[(3aR,4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-(fluoromethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-[2-(2,2-dimethyl-3-trityloxypropanoyl)sulfanylethyl]phosphinic acid
SMILESCC(C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)SCCP(=O)(O)OC[C@@]1(CF)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]2(C)OC3(CCCC3)O[C@H]12
InChIInChI=1S/C42H48FN2O10PS/c1-38(2,28-51-42(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32)36(47)57-26-25-56(49,50)52-29-40(27-43)34-39(3,55-41(53-34)22-13-14-23-41)35(54-40)45-24-21-33(46)44-37(45)48/h4-12,15-21,24,34-35H,13-14,22-23,25-29H2,1-3H3,(H,49,50)(H,44,46,48)/t34-,35+,39+,40+/m0/s1
InChIKeyKTKRVUWORVDWMR-NZJMVQNPSA-N
XLogP6.71
TPSA155.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.89
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(3aR,4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-(fluoromethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-[2-(2,2-dimethyl-3-trityloxypropanoyl)sulfanylethyl]phosphinic acid with MolForge

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Related Compounds

S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate
CID 140538819
1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-(azidomethyl)-4-dichlorophosphoryloxybenzene;4-(azidomethyl)phenol;propan-2-yl (2R)-2-[[[4-(azidomethyl)phenoxy]-chlorophosphoryl]amino]propanoate
CID 160849633
S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 144828766
1-[(3aR,4R,6aR)-6,6-bis(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6aR)-6,6-diethyl-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;(3aR,4R,6S,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-carbaldehyde;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 158313391
[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123760271
[[2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 123669357
S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 118016803
1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118012832
1-[(2R,3R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118019517
1-[(3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118594350
1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 163543710
[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate
CID 163618089

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-(fluoromethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-[2-(2,2-dimethyl-3-trityloxypropanoyl)sulfanylethyl]phosphinic acid?
The IUPAC name of [(3aR,4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-(fluoromethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-[2-(2,2-dimethyl-3-trityloxypropanoyl)sulfanylethyl]phosphinic acid (CID 175677984) is [(3aR,4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-(fluoromethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-[2-(2,2-dimethyl-3-trityloxypropanoyl)sulfanylethyl]phosphinic acid.
What is the SMILES notation for [(3aR,4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-(fluoromethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-[2-(2,2-dimethyl-3-trityloxypropanoyl)sulfanylethyl]phosphinic acid?
The canonical SMILES for [(3aR,4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-(fluoromethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-[2-(2,2-dimethyl-3-trityloxypropanoyl)sulfanylethyl]phosphinic acid is CC(C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)SCCP(=O)(O)OC[C@@]1(CF)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]2(C)OC3(CCCC3)O[C@H]12.
What is the InChIKey of [(3aR,4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-(fluoromethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-[2-(2,2-dimethyl-3-trityloxypropanoyl)sulfanylethyl]phosphinic acid?
The InChIKey is KTKRVUWORVDWMR-NZJMVQNPSA-N. The full InChI is InChI=1S/C42H48FN2O10PS/c1-38(2,28-51-42(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32)36(47)57-26-25-56(49,50)52-29-40(27-43)34-39(3,55-41(53-34)22-13-14-23-41)35(54-40)45-24-21-33(46)44-37(45)48/h4-12,15-21,24,34-35H,13-14,22-23,25-29H2,1-3H3,(H,49,50)(H,44,46,48)/t34-,35+,39+,40+/m0/s1.
What are the key properties of [(3aR,4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-(fluoromethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-[2-(2,2-dimethyl-3-trityloxypropanoyl)sulfanylethyl]phosphinic acid?
[(3aR,4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-(fluoromethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-[2-(2,2-dimethyl-3-trityloxypropanoyl)sulfanylethyl]phosphinic acid has a molecular weight of 822.89 g/mol, XLogP of 6.71, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-6-(fluoromethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-[2-(2,2-dimethyl-3-trityloxypropanoyl)sulfanylethyl]phosphinic acid is sourced from PubChem (CID 175677984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).