N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide

C46H53N5O7Si — CID 164586582

IUPACN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N(C)C(=O)c5ccccc5)ncnc43)[C@H](OC)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C46H53N5O7Si/c1-45(2,3)59(8,9)58-39-37(28-56-46(32-18-14-11-15-19-32,33-20-24-35(53-5)25-21-33)34-22-26-36(54-6)27-23-34)57-44(40(39)55-7)51-30-49-38-41(47-29-48-42(38)51)50(4)43(52)31-16-12-10-13-17-31/h10-27,29-30,37,39-40,44H,28H2,1-9H3/t37-,39-,40-,44-/m1/s1
InChIKeyQYCDWEXWRHYHCB-JXQBFNLHSA-N
MW816.04 g/mol
LogP8.43
Rot. Bonds14

About N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide (PubChem CID 164586582) has the molecular formula C46H53N5O7Si and a molecular weight of 816.04 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide
PubChem CID164586582
Molecular FormulaC46H53N5O7Si
Molecular Weight816.04 g/mol
Exact Mass815.37
IUPAC NameN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N(C)C(=O)c5ccccc5)ncnc43)[C@H](OC)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C46H53N5O7Si/c1-45(2,3)59(8,9)58-39-37(28-56-46(32-18-14-11-15-19-32,33-20-24-35(53-5)25-21-33)34-22-26-36(54-6)27-23-34)57-44(40(39)55-7)51-30-49-38-41(47-29-48-42(38)51)50(4)43(52)31-16-12-10-13-17-31/h10-27,29-30,37,39-40,44H,28H2,1-9H3/t37-,39-,40-,44-/m1/s1
InChIKeyQYCDWEXWRHYHCB-JXQBFNLHSA-N
XLogP8.43
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.04
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide (CID 164586582) is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N(C)C(=O)c5ccccc5)ncnc43)[C@H](OC)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide?
The InChIKey is QYCDWEXWRHYHCB-JXQBFNLHSA-N. The full InChI is InChI=1S/C46H53N5O7Si/c1-45(2,3)59(8,9)58-39-37(28-56-46(32-18-14-11-15-19-32,33-20-24-35(53-5)25-21-33)34-22-26-36(54-6)27-23-34)57-44(40(39)55-7)51-30-49-38-41(47-29-48-42(38)51)50(4)43(52)31-16-12-10-13-17-31/h10-27,29-30,37,39-40,44H,28H2,1-9H3/t37-,39-,40-,44-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide?
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide has a molecular weight of 816.04 g/mol, XLogP of 8.43, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 164586582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).