[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

C59H80FN4O19P — CID 118953112

IUPAC[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
SMILESCOc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C(F)C2OP(CCOCCOCCOCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C59H80FN4O19P/c1-36(2)64(37(3)4)84(32-31-75-28-27-73-25-26-74-29-30-76-57-51(61-39(6)65)54(80-42(9)68)53(79-41(8)67)48(82-57)34-77-40(7)66)83-52-49(81-56(50(52)60)63-33-38(5)55(69)62-58(63)70)35-78-59(43-15-13-12-14-16-43,44-17-21-46(71-10)22-18-44)45-19-23-47(72-11)24-20-45/h12-24,33,36-37,48-54,56-57H,25-32,34-35H2,1-11H3,(H,61,65)(H,62,69,70)/t48-,49+,50?,51+,52?,53+,54-,56+,57-,84?/m1/s1
InChIKeyGITOZJKEXOXCAW-LWTBKPCPSA-N
MW1199.27 g/mol
LogP5.64
Rot. Bonds32

About [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 118953112) has the molecular formula C59H80FN4O19P and a molecular weight of 1199.27 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
PubChem CID118953112
Molecular FormulaC59H80FN4O19P
Molecular Weight1199.27 g/mol
Exact Mass1198.51
IUPAC Name[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
SMILESCOc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C(F)C2OP(CCOCCOCCOCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C59H80FN4O19P/c1-36(2)64(37(3)4)84(32-31-75-28-27-73-25-26-74-29-30-76-57-51(61-39(6)65)54(80-42(9)68)53(79-41(8)67)48(82-57)34-77-40(7)66)83-52-49(81-56(50(52)60)63-33-38(5)55(69)62-58(63)70)35-78-59(43-15-13-12-14-16-43,44-17-21-46(71-10)22-18-44)45-19-23-47(72-11)24-20-45/h12-24,33,36-37,48-54,56-57H,25-32,34-35H2,1-11H3,(H,61,65)(H,62,69,70)/t48-,49+,50?,51+,52?,53+,54-,56+,57-,84?/m1/s1
InChIKeyGITOZJKEXOXCAW-LWTBKPCPSA-N
XLogP5.64
TPSA258.40 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds32
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.27
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 140707891
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118953038
(1-cyano-2-methylpropan-2-yl) 2-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]acetate
CID 162366912
3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 165366561
3-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 70039052
1-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 96568104
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 140707862
[(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)-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-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-(dimethylamino)ethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-3-oxopropanoic acid
CID 101090182
[4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
CID 14752962
3-[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-5-oxopentoxy]oxan-2-yl]propanoic acid
CID 175085892

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 118953112) is [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C(F)C2OP(CCOCCOCCOCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?
The InChIKey is GITOZJKEXOXCAW-LWTBKPCPSA-N. The full InChI is InChI=1S/C59H80FN4O19P/c1-36(2)64(37(3)4)84(32-31-75-28-27-73-25-26-74-29-30-76-57-51(61-39(6)65)54(80-42(9)68)53(79-41(8)67)48(82-57)34-77-40(7)66)83-52-49(81-56(50(52)60)63-33-38(5)55(69)62-58(63)70)35-78-59(43-15-13-12-14-16-43,44-17-21-46(71-10)22-18-44)45-19-23-47(72-11)24-20-45/h12-24,33,36-37,48-54,56-57H,25-32,34-35H2,1-11H3,(H,61,65)(H,62,69,70)/t48-,49+,50?,51+,52?,53+,54-,56+,57-,84?/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 1199.27 g/mol, XLogP of 5.64, 32 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 118953112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).