[(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate

C38H35N3O8 — CID 163296258

IUPAC[(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate
SMILESCOc1ccc(C(O[C@H]2CO[C@@H](n3ccc(NC(C)=O)nc3=O)[C@@H]2OC(=O)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H35N3O8/c1-25(42)39-33-22-23-41(37(44)40-33)35-34(48-36(43)26-10-6-4-7-11-26)32(24-47-35)49-38(27-12-8-5-9-13-27,28-14-18-30(45-2)19-15-28)29-16-20-31(46-3)21-17-29/h4-23,32,34-35H,24H2,1-3H3,(H,39,40,42,44)/t32-,34+,35+/m0/s1
InChIKeyKXYRHHFBRVUNEU-RRKBCBNCSA-N
MW661.71 g/mol
LogP5.35
Rot. Bonds11

About [(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate

[(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate (PubChem CID 163296258) has the molecular formula C38H35N3O8 and a molecular weight of 661.71 g/mol. Its IUPAC name is [(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate
PubChem CID163296258
Molecular FormulaC38H35N3O8
Molecular Weight661.71 g/mol
Exact Mass661.24
IUPAC Name[(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate
SMILESCOc1ccc(C(O[C@H]2CO[C@@H](n3ccc(NC(C)=O)nc3=O)[C@@H]2OC(=O)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H35N3O8/c1-25(42)39-33-22-23-41(37(44)40-33)35-34(48-36(43)26-10-6-4-7-11-26)32(24-47-35)49-38(27-12-8-5-9-13-27,28-14-18-30(45-2)19-15-28)29-16-20-31(46-3)21-17-29/h4-23,32,34-35H,24H2,1-3H3,(H,39,40,42,44)/t32-,34+,35+/m0/s1
InChIKeyKXYRHHFBRVUNEU-RRKBCBNCSA-N
XLogP5.35
TPSA127.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.71
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2S,3R,4R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 98067194
N-[1-[(2S,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 56845776
N-[1-[(2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 118705340
N-[1-[(1R,3R,4S,7R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide
CID 91668489
[(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate
CID 52916570
[(3R,4R,5R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate
CID 91190591
[(2R,3R,4R,5R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate
CID 11399649
N-[1-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 171699392
N-[1-[(1R,5R,7R,8S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-2-oxopyrimidin-4-yl]benzamide
CID 69183439
N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093511
N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 5240352
methyl 4-[[2-oxo-1-(3,4,5-tribenzoyloxyoxolan-2-yl)pyrimidin-4-yl]carbamoyloxy]benzoate
CID 112758628

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate (CID 163296258) is [(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate is COc1ccc(C(O[C@H]2CO[C@@H](n3ccc(NC(C)=O)nc3=O)[C@@H]2OC(=O)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate?
The InChIKey is KXYRHHFBRVUNEU-RRKBCBNCSA-N. The full InChI is InChI=1S/C38H35N3O8/c1-25(42)39-33-22-23-41(37(44)40-33)35-34(48-36(43)26-10-6-4-7-11-26)32(24-47-35)49-38(27-12-8-5-9-13-27,28-14-18-30(45-2)19-15-28)29-16-20-31(46-3)21-17-29/h4-23,32,34-35H,24H2,1-3H3,(H,39,40,42,44)/t32-,34+,35+/m0/s1.
What are the key properties of [(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate?
[(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate has a molecular weight of 661.71 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-3-yl] benzoate is sourced from PubChem (CID 163296258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).