[(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate

C38H41N5O9 — CID 100911055

IUPAC[(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate
SMILESCOCCO[C@H]1[C@H](OC(C)=O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@@H]1n1cc(C)c(-n2cncn2)nc1=O
InChIInChI=1S/C38H41N5O9/c1-25-21-42(37(45)41-35(25)43-24-39-23-40-43)36-34(49-20-19-46-3)33(51-26(2)44)32(52-36)22-50-38(27-9-7-6-8-10-27,28-11-15-30(47-4)16-12-28)29-13-17-31(48-5)18-14-29/h6-18,21,23-24,32-34,36H,19-20,22H2,1-5H3/t32-,33-,34+,36+/m1/s1
InChIKeyPRQKJSAQZWOBCG-RJUWYKDSSA-N
MW711.77 g/mol
LogP4.02
Rot. Bonds15

About [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate

[(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate (PubChem CID 100911055) has the molecular formula C38H41N5O9 and a molecular weight of 711.77 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate
PubChem CID100911055
Molecular FormulaC38H41N5O9
Molecular Weight711.77 g/mol
Exact Mass711.29
IUPAC Name[(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate
SMILESCOCCO[C@H]1[C@H](OC(C)=O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@@H]1n1cc(C)c(-n2cncn2)nc1=O
InChIInChI=1S/C38H41N5O9/c1-25-21-42(37(45)41-35(25)43-24-39-23-40-43)36-34(49-20-19-46-3)33(51-26(2)44)32(52-36)22-50-38(27-9-7-6-8-10-27,28-11-15-30(47-4)16-12-28)29-13-17-31(48-5)18-14-29/h6-18,21,23-24,32-34,36H,19-20,22H2,1-5H3/t32-,33-,34+,36+/m1/s1
InChIKeyPRQKJSAQZWOBCG-RJUWYKDSSA-N
XLogP4.02
TPSA147.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.77
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate with MolForge

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Related Compounds

N-[1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 126969888
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
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
[(2R,4S,5R)-3,4-dibenzoyloxy-5-[5-methoxy-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 90231010
S-[2-[[(2R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-pyrrolidin-1-ylphosphanyl]sulfanylethyl] benzenecarbothioate
CID 174023239
methyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate
CID 171482751
N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 11844063
1-[(2R,3R,4R,5R)-4-[[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one
CID 166105453
3-[[(2R,3R,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-(dimethylaminooxy)ethoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 100949651
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 11331209
[(2R,3S,4R,5R)-4-acetylsulfanyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135516584
4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 175676895

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate (CID 100911055) is [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate is COCCO[C@H]1[C@H](OC(C)=O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@@H]1n1cc(C)c(-n2cncn2)nc1=O.
What is the InChIKey of [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate?
The InChIKey is PRQKJSAQZWOBCG-RJUWYKDSSA-N. The full InChI is InChI=1S/C38H41N5O9/c1-25-21-42(37(45)41-35(25)43-24-39-23-40-43)36-34(49-20-19-46-3)33(51-26(2)44)32(52-36)22-50-38(27-9-7-6-8-10-27,28-11-15-30(47-4)16-12-28)29-13-17-31(48-5)18-14-29/h6-18,21,23-24,32-34,36H,19-20,22H2,1-5H3/t32-,33-,34+,36+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate?
[(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate has a molecular weight of 711.77 g/mol, XLogP of 4.02, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 100911055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).