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

C50H54ClN6O9P — CID 14055391

IUPAC[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate;N,N-diethylethanamine
SMILESCCN(CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(=O)(O)Oc2ccccc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H39ClN5O9P.C6H15N/c1-54-33-21-17-31(18-22-33)44(30-13-7-4-8-14-30,32-19-23-34(55-2)24-20-32)56-26-38-37(59-60(52,53)58-36-16-10-9-15-35(36)45)25-39(57-38)50-28-48-40-41(46-27-47-42(40)50)49-43(51)29-11-5-3-6-12-29;1-4-7(5-2)6-3/h3-24,27-28,37-39H,25-26H2,1-2H3,(H,52,53)(H,46,47,49,51);4-6H2,1-3H3/t37-,38+,39+;/m0./s1
InChIKeyXXIZMUHIFMWQIY-LCSGNJSRSA-N
MW949.44 g/mol
LogP9.96
Rot. Bonds18

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

[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate;N,N-diethylethanamine (PubChem CID 14055391) has the molecular formula C50H54ClN6O9P and a molecular weight of 949.44 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate;N,N-diethylethanamine.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate;N,N-diethylethanamine
PubChem CID14055391
Molecular FormulaC50H54ClN6O9P
Molecular Weight949.44 g/mol
Exact Mass948.34
IUPAC Name[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate;N,N-diethylethanamine
SMILESCCN(CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(=O)(O)Oc2ccccc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H39ClN5O9P.C6H15N/c1-54-33-21-17-31(18-22-33)44(30-13-7-4-8-14-30,32-19-23-34(55-2)24-20-32)56-26-38-37(59-60(52,53)58-36-16-10-9-15-35(36)45)25-39(57-38)50-28-48-40-41(46-27-47-42(40)50)49-43(51)29-11-5-3-6-12-29;1-4-7(5-2)6-3/h3-24,27-28,37-39H,25-26H2,1-2H3,(H,52,53)(H,46,47,49,51);4-6H2,1-3H3/t37-,38+,39+;/m0./s1
InChIKeyXXIZMUHIFMWQIY-LCSGNJSRSA-N
XLogP9.96
TPSA168.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.44
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate;N,N-diethylethanamine?
The IUPAC name of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate;N,N-diethylethanamine (CID 14055391) is [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate;N,N-diethylethanamine.
What is the SMILES notation for [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate;N,N-diethylethanamine?
The canonical SMILES for [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate;N,N-diethylethanamine is CCN(CC)CC.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(=O)(O)Oc2ccccc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate;N,N-diethylethanamine?
The InChIKey is XXIZMUHIFMWQIY-LCSGNJSRSA-N. The full InChI is InChI=1S/C44H39ClN5O9P.C6H15N/c1-54-33-21-17-31(18-22-33)44(30-13-7-4-8-14-30,32-19-23-34(55-2)24-20-32)56-26-38-37(59-60(52,53)58-36-16-10-9-15-35(36)45)25-39(57-38)50-28-48-40-41(46-27-47-42(40)50)49-43(51)29-11-5-3-6-12-29;1-4-7(5-2)6-3/h3-24,27-28,37-39H,25-26H2,1-2H3,(H,52,53)(H,46,47,49,51);4-6H2,1-3H3/t37-,38+,39+;/m0./s1.
What are the key properties of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate;N,N-diethylethanamine?
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate;N,N-diethylethanamine has a molecular weight of 949.44 g/mol, XLogP of 9.96, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate;N,N-diethylethanamine is sourced from PubChem (CID 14055391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).