1-[(3R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[(4R,5S)-5-(2-methylprop-2-enoxy)dithian-4-yl]oxyphosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione

C44H55FN3O9PS2 — CID 163462890

IUPAC1-[(3R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[(4R,5S)-5-(2-methylprop-2-enoxy)dithian-4-yl]oxyphosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
SMILESC=C(C)CO[C@@H]1CSSC[C@@H]1OP(O[C@@H]1C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OC(n2ccc(=O)[nH]c2=O)[C@@H]1F)N(C(C)C)C(C)C
InChIInChI=1S/C44H55FN3O9PS2/c1-28(2)24-53-37-26-59-60-27-38(37)56-58(48(29(3)4)30(5)6)57-41-36(55-42(40(41)45)47-23-22-39(49)46-43(47)50)25-54-44(31-12-10-9-11-13-31,32-14-18-34(51-7)19-15-32)33-16-20-35(52-8)21-17-33/h9-23,29-30,36-38,40-42H,1,24-27H2,2-8H3,(H,46,49,50)/t36?,37-,38+,40-,41-,42?,58?/m1/s1
InChIKeyBQCRTRFCJLWWLY-KVJIPNSCSA-N
MW884.04 g/mol
LogP8.27
Rot. Bonds19

About 1-[(3R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[(4R,5S)-5-(2-methylprop-2-enoxy)dithian-4-yl]oxyphosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione

1-[(3R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[(4R,5S)-5-(2-methylprop-2-enoxy)dithian-4-yl]oxyphosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 163462890) has the molecular formula C44H55FN3O9PS2 and a molecular weight of 884.04 g/mol. Its IUPAC name is 1-[(3R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[(4R,5S)-5-(2-methylprop-2-enoxy)dithian-4-yl]oxyphosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[(4R,5S)-5-(2-methylprop-2-enoxy)dithian-4-yl]oxyphosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
PubChem CID163462890
Molecular FormulaC44H55FN3O9PS2
Molecular Weight884.04 g/mol
Exact Mass883.31
IUPAC Name1-[(3R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[(4R,5S)-5-(2-methylprop-2-enoxy)dithian-4-yl]oxyphosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
SMILESC=C(C)CO[C@@H]1CSSC[C@@H]1OP(O[C@@H]1C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OC(n2ccc(=O)[nH]c2=O)[C@@H]1F)N(C(C)C)C(C)C
InChIInChI=1S/C44H55FN3O9PS2/c1-28(2)24-53-37-26-59-60-27-38(37)56-58(48(29(3)4)30(5)6)57-41-36(55-42(40(41)45)47-23-22-39(49)46-43(47)50)25-54-44(31-12-10-9-11-13-31,32-14-18-34(51-7)19-15-32)33-16-20-35(52-8)21-17-33/h9-23,29-30,36-38,40-42H,1,24-27H2,2-8H3,(H,46,49,50)/t36?,37-,38+,40-,41-,42?,58?/m1/s1
InChIKeyBQCRTRFCJLWWLY-KVJIPNSCSA-N
XLogP8.27
TPSA122.71 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.04
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[(3R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[(4R,5S)-5-(2-methylprop-2-enoxy)dithian-4-yl]oxyphosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(3R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[(4R,5S)-5-(2-methylprop-2-enoxy)dithian-4-yl]oxyphosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 144640903
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 56945573
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 167312638
[(3R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-[1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithian-3-yl]propan-2-yl]-N-propan-2-ylphosphonamidous acid
CID 146303756
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid
CID 91798494
[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-trimethylsilylethyl)phosphanyl]oxyoxolan-3-yl]oxymethyl acetate
CID 101402487
3-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 118481712
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 174090285
3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]peroxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile
CID 101443371
3-[[(2R,3S,4R,5R)-4-amino-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 15279098
16-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexadecyl acetate
CID 170630554
3-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethoxymethoxy]propanenitrile
CID 90254616

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[(4R,5S)-5-(2-methylprop-2-enoxy)dithian-4-yl]oxyphosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[(4R,5S)-5-(2-methylprop-2-enoxy)dithian-4-yl]oxyphosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione (CID 163462890) is 1-[(3R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[(4R,5S)-5-(2-methylprop-2-enoxy)dithian-4-yl]oxyphosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[(4R,5S)-5-(2-methylprop-2-enoxy)dithian-4-yl]oxyphosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[(4R,5S)-5-(2-methylprop-2-enoxy)dithian-4-yl]oxyphosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione is C=C(C)CO[C@@H]1CSSC[C@@H]1OP(O[C@@H]1C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OC(n2ccc(=O)[nH]c2=O)[C@@H]1F)N(C(C)C)C(C)C.
What is the InChIKey of 1-[(3R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[(4R,5S)-5-(2-methylprop-2-enoxy)dithian-4-yl]oxyphosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is BQCRTRFCJLWWLY-KVJIPNSCSA-N. The full InChI is InChI=1S/C44H55FN3O9PS2/c1-28(2)24-53-37-26-59-60-27-38(37)56-58(48(29(3)4)30(5)6)57-41-36(55-42(40(41)45)47-23-22-39(49)46-43(47)50)25-54-44(31-12-10-9-11-13-31,32-14-18-34(51-7)19-15-32)33-16-20-35(52-8)21-17-33/h9-23,29-30,36-38,40-42H,1,24-27H2,2-8H3,(H,46,49,50)/t36?,37-,38+,40-,41-,42?,58?/m1/s1.
What are the key properties of 1-[(3R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[(4R,5S)-5-(2-methylprop-2-enoxy)dithian-4-yl]oxyphosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?
1-[(3R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[(4R,5S)-5-(2-methylprop-2-enoxy)dithian-4-yl]oxyphosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 884.04 g/mol, XLogP of 8.27, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[(4R,5S)-5-(2-methylprop-2-enoxy)dithian-4-yl]oxyphosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 163462890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).