[(2R,3R,4R,5R)-4-acetyloxy-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-3-yl]oxy-[(4-nitrophenyl)methylsulfanyl]phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C55H58N5O20PS — CID 11083711

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-3-yl]oxy-[(4-nitrophenyl)methylsulfanyl]phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC3CCCCO3)[C@@H]2O[P@](=O)(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)SCc2ccc([N+](=O)[O-])cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C55H58N5O20PS/c1-33(61)75-47-43(78-51(49(47)76-34(2)62)58-27-25-44(63)56-53(58)65)31-74-81(69,82-32-35-13-19-39(20-14-35)60(67)68)80-48-42(77-52(59-28-26-45(64)57-54(59)66)50(48)79-46-12-8-9-29-72-46)30-73-55(36-10-6-5-7-11-36,37-15-21-40(70-3)22-16-37)38-17-23-41(71-4)24-18-38/h5-7,10-11,13-28,42-43,46-52H,8-9,12,29-32H2,1-4H3,(H,56,63,65)(H,57,64,66)/t42-,43-,46?,47-,48-,49-,50-,51-,52-,81+/m1/s1
InChIKeyXSHKGUQXAAYHJP-FSCVGZLYSA-N
MW1172.12 g/mol
LogP6.03
Rot. Bonds23

About [(2R,3R,4R,5R)-4-acetyloxy-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-3-yl]oxy-[(4-nitrophenyl)methylsulfanyl]phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-3-yl]oxy-[(4-nitrophenyl)methylsulfanyl]phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 11083711) has the molecular formula C55H58N5O20PS and a molecular weight of 1172.12 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-3-yl]oxy-[(4-nitrophenyl)methylsulfanyl]phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-3-yl]oxy-[(4-nitrophenyl)methylsulfanyl]phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
PubChem CID11083711
Molecular FormulaC55H58N5O20PS
Molecular Weight1172.12 g/mol
Exact Mass1171.31
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-3-yl]oxy-[(4-nitrophenyl)methylsulfanyl]phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC3CCCCO3)[C@@H]2O[P@](=O)(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)SCc2ccc([N+](=O)[O-])cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C55H58N5O20PS/c1-33(61)75-47-43(78-51(49(47)76-34(2)62)58-27-25-44(63)56-53(58)65)31-74-81(69,82-32-35-13-19-39(20-14-35)60(67)68)80-48-42(77-52(59-28-26-45(64)57-54(59)66)50(48)79-46-12-8-9-29-72-46)30-73-55(36-10-6-5-7-11-36,37-15-21-40(70-3)22-16-37)38-17-23-41(71-4)24-18-38/h5-7,10-11,13-28,42-43,46-52H,8-9,12,29-32H2,1-4H3,(H,56,63,65)(H,57,64,66)/t42-,43-,46?,47-,48-,49-,50-,51-,52-,81+/m1/s1
InChIKeyXSHKGUQXAAYHJP-FSCVGZLYSA-N
XLogP6.03
TPSA305.60 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.12
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-4-acetyloxy-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-3-yl]oxy-[(4-nitrophenyl)methylsulfanyl]phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 11734856
[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate
CID 14703686
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002
1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68760496
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 51689230
1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 124898084
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate
CID 50917565
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(methylsulfanylmethoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 176885427
1-[(2R,3R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 102439160
4-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine
CID 138376012
4-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-octadecoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 170709496
[(2R,3R,4R,5R)-3-diethoxyphosphoryloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 10626441

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-3-yl]oxy-[(4-nitrophenyl)methylsulfanyl]phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-3-yl]oxy-[(4-nitrophenyl)methylsulfanyl]phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 11083711) is [(2R,3R,4R,5R)-4-acetyloxy-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-3-yl]oxy-[(4-nitrophenyl)methylsulfanyl]phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-3-yl]oxy-[(4-nitrophenyl)methylsulfanyl]phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-3-yl]oxy-[(4-nitrophenyl)methylsulfanyl]phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC3CCCCO3)[C@@H]2O[P@](=O)(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)SCc2ccc([N+](=O)[O-])cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-3-yl]oxy-[(4-nitrophenyl)methylsulfanyl]phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The InChIKey is XSHKGUQXAAYHJP-FSCVGZLYSA-N. The full InChI is InChI=1S/C55H58N5O20PS/c1-33(61)75-47-43(78-51(49(47)76-34(2)62)58-27-25-44(63)56-53(58)65)31-74-81(69,82-32-35-13-19-39(20-14-35)60(67)68)80-48-42(77-52(59-28-26-45(64)57-54(59)66)50(48)79-46-12-8-9-29-72-46)30-73-55(36-10-6-5-7-11-36,37-15-21-40(70-3)22-16-37)38-17-23-41(71-4)24-18-38/h5-7,10-11,13-28,42-43,46-52H,8-9,12,29-32H2,1-4H3,(H,56,63,65)(H,57,64,66)/t42-,43-,46?,47-,48-,49-,50-,51-,52-,81+/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-3-yl]oxy-[(4-nitrophenyl)methylsulfanyl]phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-3-yl]oxy-[(4-nitrophenyl)methylsulfanyl]phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 1172.12 g/mol, XLogP of 6.03, 23 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-2-[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(oxan-2-yloxy)oxolan-3-yl]oxy-[(4-nitrophenyl)methylsulfanyl]phosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 11083711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).