4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine

C48H54N6O9 — CID 138375999

IUPAC4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H39N5O9.C6H15N/c1-52-31-17-13-29(14-18-31)42(28-11-7-4-8-12-28,30-15-19-32(53-2)20-16-30)54-24-34-33(56-37(50)22-21-36(48)49)23-35(55-34)47-26-45-38-39(43-25-44-40(38)47)46-41(51)27-9-5-3-6-10-27;1-4-7(5-2)6-3/h3-20,25-26,33-35H,21-24H2,1-2H3,(H,48,49)(H,43,44,46,51);4-6H2,1-3H3/t33-,34+,35+;/m0./s1
InChIKeyUDGJPBOXKDHNLL-ROVOMQDHSA-N
MW858.99 g/mol
LogP7.52
Rot. Bonds18

About 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine

4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine (PubChem CID 138375999) has the molecular formula C48H54N6O9 and a molecular weight of 858.99 g/mol. Its IUPAC name is 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine
PubChem CID138375999
Molecular FormulaC48H54N6O9
Molecular Weight858.99 g/mol
Exact Mass858.40
IUPAC Name4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H39N5O9.C6H15N/c1-52-31-17-13-29(14-18-31)42(28-11-7-4-8-12-28,30-15-19-32(53-2)20-16-30)54-24-34-33(56-37(50)22-21-36(48)49)23-35(55-34)47-26-45-38-39(43-25-44-40(38)47)46-41(51)27-9-5-3-6-10-27;1-4-7(5-2)6-3/h3-20,25-26,33-35H,21-24H2,1-2H3,(H,48,49)(H,43,44,46,51);4-6H2,1-3H3/t33-,34+,35+;/m0./s1
InChIKeyUDGJPBOXKDHNLL-ROVOMQDHSA-N
XLogP7.52
TPSA176.46 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.99
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?
The IUPAC name of 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine (CID 138375999) is 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine.
What is the SMILES notation for 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?
The canonical SMILES for 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine is CCN(CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?
The InChIKey is UDGJPBOXKDHNLL-ROVOMQDHSA-N. The full InChI is InChI=1S/C42H39N5O9.C6H15N/c1-52-31-17-13-29(14-18-31)42(28-11-7-4-8-12-28,30-15-19-32(53-2)20-16-30)54-24-34-33(56-37(50)22-21-36(48)49)23-35(55-34)47-26-45-38-39(43-25-44-40(38)47)46-41(51)27-9-5-3-6-10-27;1-4-7(5-2)6-3/h3-20,25-26,33-35H,21-24H2,1-2H3,(H,48,49)(H,43,44,46,51);4-6H2,1-3H3/t33-,34+,35+;/m0./s1.
What are the key properties of 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?
4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine has a molecular weight of 858.99 g/mol, XLogP of 7.52, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine is sourced from PubChem (CID 138375999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).