3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide

C44H51N3O9Si — CID 175750160

IUPAC3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C(N)=O)c(=O)n(Cc4ccccc4)c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H51N3O9Si/c1-43(2,3)57(6,7)56-38-37(48)36(55-41(38)47-27-35(39(45)49)40(50)46(42(47)51)26-29-14-10-8-11-15-29)28-54-44(30-16-12-9-13-17-30,31-18-22-33(52-4)23-19-31)32-20-24-34(53-5)25-21-32/h8-25,27,36-38,41,48H,26,28H2,1-7H3,(H2,45,49)/t36-,37-,38-,41-/m1/s1
InChIKeyRDSQWRLTPYXEFO-VBQUSUMGSA-N
MW793.99 g/mol
LogP5.83
Rot. Bonds14

About 3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide

3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 175750160) has the molecular formula C44H51N3O9Si and a molecular weight of 793.99 g/mol. Its IUPAC name is 3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide
PubChem CID175750160
Molecular FormulaC44H51N3O9Si
Molecular Weight793.99 g/mol
Exact Mass793.34
IUPAC Name3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C(N)=O)c(=O)n(Cc4ccccc4)c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H51N3O9Si/c1-43(2,3)57(6,7)56-38-37(48)36(55-41(38)47-27-35(39(45)49)40(50)46(42(47)51)26-29-14-10-8-11-15-29)28-54-44(30-16-12-9-13-17-30,31-18-22-33(52-4)23-19-31)32-20-24-34(53-5)25-21-32/h8-25,27,36-38,41,48H,26,28H2,1-7H3,(H2,45,49)/t36-,37-,38-,41-/m1/s1
InChIKeyRDSQWRLTPYXEFO-VBQUSUMGSA-N
XLogP5.83
TPSA153.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.99
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11422742
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 25228521
(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolane-2,4-diol
CID 69329004
7-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3H-imidazo[4,5-d]triazin-4-one
CID 135466907
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6,7-dimethoxyquinazoline-2,4-dione
CID 154320360
N-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide
CID 162345886
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699315
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy](113C)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropan(15N)amide
CID 135470486
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
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 155898713
2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
CID 10794847
1-[(2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10995850

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of 3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide (CID 175750160) is 3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for 3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for 3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C(N)=O)c(=O)n(Cc4ccccc4)c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is RDSQWRLTPYXEFO-VBQUSUMGSA-N. The full InChI is InChI=1S/C44H51N3O9Si/c1-43(2,3)57(6,7)56-38-37(48)36(55-41(38)47-27-35(39(45)49)40(50)46(42(47)51)26-29-14-10-8-11-15-29)28-54-44(30-16-12-9-13-17-30,31-18-22-33(52-4)23-19-31)32-20-24-34(53-5)25-21-32/h8-25,27,36-38,41,48H,26,28H2,1-7H3,(H2,45,49)/t36-,37-,38-,41-/m1/s1.
What are the key properties of 3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide?
3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 793.99 g/mol, XLogP of 5.83, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 175750160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).