[(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

C65H83FN5O19P — CID 118953038

IUPAC[(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
SMILESCOc1ccc(C(OC(C(=O)c2ccccc2)[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](F)[C@@H]2OP(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/C65H83FN5O19P/c1-40(2)71(41(3)4)91(38-37-82-34-33-80-31-32-81-35-36-83-63-55(68-42(5)72)59(86-45(8)75)57(85-44(7)74)52(87-63)39-84-43(6)73)90-58-54(66)62(70-30-29-53(67)69-64(70)77)88-61(58)60(56(76)46-17-13-11-14-18-46)89-65(47-19-15-12-16-20-47,48-21-25-50(78-9)26-22-48)49-23-27-51(79-10)28-24-49/h11-30,40-41,52,54-55,57-63H,31-39H2,1-10H3,(H,68,72)(H2,67,69,77)/t52-,54-,55-,57+,58+,59-,60?,61+,62-,63-,91?/m1/s1
InChIKeyDRVPYNFTPGHUIU-XKEOAOFFSA-N
MW1288.37 g/mol
LogP6.88
Rot. Bonds34

About [(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

[(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 (PubChem CID 118953038) has the molecular formula C65H83FN5O19P and a molecular weight of 1288.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118953038
Molecular FormulaC65H83FN5O19P
Molecular Weight1288.37 g/mol
Exact Mass1287.54
IUPAC Name[(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
SMILESCOc1ccc(C(OC(C(=O)c2ccccc2)[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](F)[C@@H]2OP(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/C65H83FN5O19P/c1-40(2)71(41(3)4)91(38-37-82-34-33-80-31-32-81-35-36-83-63-55(68-42(5)72)59(86-45(8)75)57(85-44(7)74)52(87-63)39-84-43(6)73)90-58-54(66)62(70-30-29-53(67)69-64(70)77)88-61(58)60(56(76)46-17-13-11-14-18-46)89-65(47-19-15-12-16-20-47,48-21-25-50(78-9)26-22-48)49-23-27-51(79-10)28-24-49/h11-30,40-41,52,54-55,57-63H,31-39H2,1-10H3,(H,68,72)(H2,67,69,77)/t52-,54-,55-,57+,58+,59-,60?,61+,62-,63-,91?/m1/s1
InChIKeyDRVPYNFTPGHUIU-XKEOAOFFSA-N
XLogP6.88
TPSA281.52 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds34
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.37
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

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,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 with MolForge

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Related Compounds

[(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
[(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
4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one
CID 21356198
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-3-phenoxypropyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118953044
N-[3-[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxyoxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 87921579
2-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-[2-(4-hydroxypent-4-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 5-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 170191686
[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 155573509
[(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
S-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate
CID 163418318
3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 87355255
[5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxan-3-yl] benzoate
CID 164788390
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(C(OC(C(=O)c2ccccc2)[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](F)[C@@H]2OP(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,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?
The InChIKey is DRVPYNFTPGHUIU-XKEOAOFFSA-N. The full InChI is InChI=1S/C65H83FN5O19P/c1-40(2)71(41(3)4)91(38-37-82-34-33-80-31-32-81-35-36-83-63-55(68-42(5)72)59(86-45(8)75)57(85-44(7)74)52(87-63)39-84-43(6)73)90-58-54(66)62(70-30-29-53(67)69-64(70)77)88-61(58)60(56(76)46-17-13-11-14-18-46)89-65(47-19-15-12-16-20-47,48-21-25-50(78-9)26-22-48)49-23-27-51(79-10)28-24-49/h11-30,40-41,52,54-55,57-63H,31-39H2,1-10H3,(H,68,72)(H2,67,69,77)/t52-,54-,55-,57+,58+,59-,60?,61+,62-,63-,91?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1288.37 g/mol, XLogP of 6.88, 34 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118953038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).