4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine

C45H56N6O10 — CID 138376000

IUPAC4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H41N5O10.C6H15N/c1-23(2)36(48)42-38-41-35-34(37(49)43-38)40-22-44(35)31-20-29(54-33(47)19-18-32(45)46)30(53-31)21-52-39(24-8-6-5-7-9-24,25-10-14-27(50-3)15-11-25)26-12-16-28(51-4)17-13-26;1-4-7(5-2)6-3/h5-17,22-23,29-31H,18-21H2,1-4H3,(H,45,46)(H2,41,42,43,48,49);4-6H2,1-3H3/t29-,30+,31+;/m0./s1
InChIKeyZZERAPWITXCMJN-QLIHSIHUSA-N
MW840.97 g/mol
LogP6.15
Rot. Bonds18

About 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine

4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine (PubChem CID 138376000) has the molecular formula C45H56N6O10 and a molecular weight of 840.97 g/mol. Its IUPAC name is 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine
PubChem CID138376000
Molecular FormulaC45H56N6O10
Molecular Weight840.97 g/mol
Exact Mass840.41
IUPAC Name4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H41N5O10.C6H15N/c1-23(2)36(48)42-38-41-35-34(37(49)43-38)40-22-44(35)31-20-29(54-33(47)19-18-32(45)46)30(53-31)21-52-39(24-8-6-5-7-9-24,25-10-14-27(50-3)15-11-25)26-12-16-28(51-4)17-13-26;1-4-7(5-2)6-3/h5-17,22-23,29-31H,18-21H2,1-4H3,(H,45,46)(H2,41,42,43,48,49);4-6H2,1-3H3/t29-,30+,31+;/m0./s1
InChIKeyZZERAPWITXCMJN-QLIHSIHUSA-N
XLogP6.15
TPSA196.43 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.97
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?
The IUPAC name of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine (CID 138376000) is 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine.
What is the SMILES notation for 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?
The canonical SMILES for 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine is CCN(CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?
The InChIKey is ZZERAPWITXCMJN-QLIHSIHUSA-N. The full InChI is InChI=1S/C39H41N5O10.C6H15N/c1-23(2)36(48)42-38-41-35-34(37(49)43-38)40-22-44(35)31-20-29(54-33(47)19-18-32(45)46)30(53-31)21-52-39(24-8-6-5-7-9-24,25-10-14-27(50-3)15-11-25)26-12-16-28(51-4)17-13-26;1-4-7(5-2)6-3/h5-17,22-23,29-31H,18-21H2,1-4H3,(H,45,46)(H2,41,42,43,48,49);4-6H2,1-3H3/t29-,30+,31+;/m0./s1.
What are the key properties of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine?
4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine has a molecular weight of 840.97 g/mol, XLogP of 6.15, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid;N,N-diethylethanamine is sourced from PubChem (CID 138376000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).