N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]acetamide

C37H38N6O8 — CID 86630724

IUPACN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]acetamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)[C@H](OCOCCC#N)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H38N6O8/c1-24(44)42-34-31-35(40-21-39-34)43(22-41-31)36-33(49-23-48-19-7-18-38)32(45)30(51-36)20-50-37(25-8-5-4-6-9-25,26-10-14-28(46-2)15-11-26)27-12-16-29(47-3)17-13-27/h4-6,8-17,21-22,30,32-33,36,45H,7,19-20,23H2,1-3H3,(H,39,40,42,44)/t30-,32-,33-,36-/m1/s1
InChIKeyIQUBNLVPESSAFU-QGGAYTEESA-N
MW694.75 g/mol
LogP4.34
Rot. Bonds15

About N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]acetamide

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]acetamide (PubChem CID 86630724) has the molecular formula C37H38N6O8 and a molecular weight of 694.75 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]acetamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]acetamide
PubChem CID86630724
Molecular FormulaC37H38N6O8
Molecular Weight694.75 g/mol
Exact Mass694.28
IUPAC NameN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]acetamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)[C@H](OCOCCC#N)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H38N6O8/c1-24(44)42-34-31-35(40-21-39-34)43(22-41-31)36-33(49-23-48-19-7-18-38)32(45)30(51-36)20-50-37(25-8-5-4-6-9-25,26-10-14-28(46-2)15-11-26)27-12-16-29(47-3)17-13-27/h4-6,8-17,21-22,30,32-33,36,45H,7,19-20,23H2,1-3H3,(H,39,40,42,44)/t30-,32-,33-,36-/m1/s1
InChIKeyIQUBNLVPESSAFU-QGGAYTEESA-N
XLogP4.34
TPSA172.10 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.75
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]acetamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]acetamide (CID 86630724) is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]acetamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]acetamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]acetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)[C@H](OCOCCC#N)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]acetamide?
The InChIKey is IQUBNLVPESSAFU-QGGAYTEESA-N. The full InChI is InChI=1S/C37H38N6O8/c1-24(44)42-34-31-35(40-21-39-34)43(22-41-31)36-33(49-23-48-19-7-18-38)32(45)30(51-36)20-50-37(25-8-5-4-6-9-25,26-10-14-28(46-2)15-11-26)27-12-16-29(47-3)17-13-27/h4-6,8-17,21-22,30,32-33,36,45H,7,19-20,23H2,1-3H3,(H,39,40,42,44)/t30-,32-,33-,36-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]acetamide?
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]acetamide has a molecular weight of 694.75 g/mol, XLogP of 4.34, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]acetamide is sourced from PubChem (CID 86630724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).