[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(hydroxymethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] (1S,5R,7R,8R)-7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate

C42H43N5O14 — CID 101487870

IUPAC[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(hydroxymethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] (1S,5R,7R,8R)-7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)n(CO)c3=O)C[C@@H]2OC(=O)N2C[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H](O2)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H43N5O14/c1-24-20-45(40(53)46(23-48)37(24)51)34-19-30(60-41(54)47-21-31-35(50)36(61-47)38(59-31)44-18-17-33(49)43-39(44)52)32(58-34)22-57-42(25-7-5-4-6-8-25,26-9-13-28(55-2)14-10-26)27-11-15-29(56-3)16-12-27/h4-18,20,30-32,34-36,38,48,50H,19,21-23H2,1-3H3,(H,43,49,52)/t30-,31+,32+,34+,35+,36-,38+/m0/s1
InChIKeyBQNVWPRHPZIBBL-MZXONVLUSA-N
MW841.83 g/mol
LogP1.51
Rot. Bonds12

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(hydroxymethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] (1S,5R,7R,8R)-7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(hydroxymethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] (1S,5R,7R,8R)-7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 101487870) has the molecular formula C42H43N5O14 and a molecular weight of 841.83 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(hydroxymethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] (1S,5R,7R,8R)-7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(hydroxymethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] (1S,5R,7R,8R)-7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID101487870
Molecular FormulaC42H43N5O14
Molecular Weight841.83 g/mol
Exact Mass841.28
IUPAC Name[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(hydroxymethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] (1S,5R,7R,8R)-7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)n(CO)c3=O)C[C@@H]2OC(=O)N2C[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H](O2)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H43N5O14/c1-24-20-45(40(53)46(23-48)37(24)51)34-19-30(60-41(54)47-21-31-35(50)36(61-47)38(59-31)44-18-17-33(49)43-39(44)52)32(58-34)22-57-42(25-7-5-4-6-8-25,26-9-13-28(55-2)14-10-26)27-11-15-29(56-3)16-12-27/h4-18,20,30-32,34-36,38,48,50H,19,21-23H2,1-3H3,(H,43,49,52)/t30-,31+,32+,34+,35+,36-,38+/m0/s1
InChIKeyBQNVWPRHPZIBBL-MZXONVLUSA-N
XLogP1.51
TPSA224.24 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.83
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(hydroxymethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] (1S,5R,7R,8R)-7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
CID 4979069
1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 124898084
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 51689230
1-[(2R,4R,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 169068441
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,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002
methyl 2-[3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]acetate
CID 101194730
[(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,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
1-[(2R,3R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 102439160
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
1-[(2R,3R,4S,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10674089

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(hydroxymethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] (1S,5R,7R,8R)-7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(hydroxymethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] (1S,5R,7R,8R)-7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 101487870) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(hydroxymethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] (1S,5R,7R,8R)-7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(hydroxymethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] (1S,5R,7R,8R)-7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(hydroxymethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] (1S,5R,7R,8R)-7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)n(CO)c3=O)C[C@@H]2OC(=O)N2C[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H](O2)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(hydroxymethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] (1S,5R,7R,8R)-7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is BQNVWPRHPZIBBL-MZXONVLUSA-N. The full InChI is InChI=1S/C42H43N5O14/c1-24-20-45(40(53)46(23-48)37(24)51)34-19-30(60-41(54)47-21-31-35(50)36(61-47)38(59-31)44-18-17-33(49)43-39(44)52)32(58-34)22-57-42(25-7-5-4-6-8-25,26-9-13-28(55-2)14-10-26)27-11-15-29(56-3)16-12-27/h4-18,20,30-32,34-36,38,48,50H,19,21-23H2,1-3H3,(H,43,49,52)/t30-,31+,32+,34+,35+,36-,38+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(hydroxymethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] (1S,5R,7R,8R)-7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(hydroxymethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] (1S,5R,7R,8R)-7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 841.83 g/mol, XLogP of 1.51, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(hydroxymethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] (1S,5R,7R,8R)-7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 101487870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).