[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methyl 4-(octadecylamino)-4-oxobutanoate

C77H95N14O9P — CID 156739409

IUPAC[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methyl 4-(octadecylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)OC[C@@H]1CN(P(=O)(OC[C@@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)N(C)C)C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1
InChIInChI=1S/C77H95N14O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-47-78-65(92)45-46-68(93)97-52-64-49-89(51-67(100-64)91-57-84-70-72(80-55-82-74(70)91)86-76(95)59-37-26-20-27-38-59)101(96,87(2)3)98-53-63-48-88(77(60-39-28-21-29-40-60,61-41-30-22-31-42-61)62-43-32-23-33-44-62)50-66(99-63)90-56-83-69-71(79-54-81-73(69)90)85-75(94)58-35-24-19-25-36-58/h19-33,35-44,54-57,63-64,66-67H,4-18,34,45-53H2,1-3H3,(H,78,92)(H,79,81,85,94)(H,80,82,86,95)/t63-,64-,66+,67+,101?/m0/s1
InChIKeyNHKRPVSUJKUFGX-ZSRCTMFKSA-N
MW1391.67 g/mol
LogP13.95
Rot. Bonds37

About [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methyl 4-(octadecylamino)-4-oxobutanoate

[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methyl 4-(octadecylamino)-4-oxobutanoate (PubChem CID 156739409) has the molecular formula C77H95N14O9P and a molecular weight of 1391.67 g/mol. Its IUPAC name is [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methyl 4-(octadecylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methyl 4-(octadecylamino)-4-oxobutanoate
PubChem CID156739409
Molecular FormulaC77H95N14O9P
Molecular Weight1391.67 g/mol
Exact Mass1390.71
IUPAC Name[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methyl 4-(octadecylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)OC[C@@H]1CN(P(=O)(OC[C@@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)N(C)C)C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1
InChIInChI=1S/C77H95N14O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-47-78-65(92)45-46-68(93)97-52-64-49-89(51-67(100-64)91-57-84-70-72(80-55-82-74(70)91)86-76(95)59-37-26-20-27-38-59)101(96,87(2)3)98-53-63-48-88(77(60-39-28-21-29-40-60,61-41-30-22-31-42-61)62-43-32-23-33-44-62)50-66(99-63)90-56-83-69-71(79-54-81-73(69)90)85-75(94)58-35-24-19-25-36-58/h19-33,35-44,54-57,63-64,66-67H,4-18,34,45-53H2,1-3H3,(H,78,92)(H,79,81,85,94)(H,80,82,86,95)/t63-,64-,66+,67+,101?/m0/s1
InChIKeyNHKRPVSUJKUFGX-ZSRCTMFKSA-N
XLogP13.95
TPSA255.28 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds37
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.67
LogP ≤ 513.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methyl 4-(octadecylamino)-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methyl 4-(octadecylamino)-4-oxobutanoate?
The IUPAC name of [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methyl 4-(octadecylamino)-4-oxobutanoate (CID 156739409) is [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methyl 4-(octadecylamino)-4-oxobutanoate.
What is the SMILES notation for [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methyl 4-(octadecylamino)-4-oxobutanoate?
The canonical SMILES for [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methyl 4-(octadecylamino)-4-oxobutanoate is CCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)OC[C@@H]1CN(P(=O)(OC[C@@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)N(C)C)C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1.
What is the InChIKey of [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methyl 4-(octadecylamino)-4-oxobutanoate?
The InChIKey is NHKRPVSUJKUFGX-ZSRCTMFKSA-N. The full InChI is InChI=1S/C77H95N14O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-47-78-65(92)45-46-68(93)97-52-64-49-89(51-67(100-64)91-57-84-70-72(80-55-82-74(70)91)86-76(95)59-37-26-20-27-38-59)101(96,87(2)3)98-53-63-48-88(77(60-39-28-21-29-40-60,61-41-30-22-31-42-61)62-43-32-23-33-44-62)50-66(99-63)90-56-83-69-71(79-54-81-73(69)90)85-75(94)58-35-24-19-25-36-58/h19-33,35-44,54-57,63-64,66-67H,4-18,34,45-53H2,1-3H3,(H,78,92)(H,79,81,85,94)(H,80,82,86,95)/t63-,64-,66+,67+,101?/m0/s1.
What are the key properties of [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methyl 4-(octadecylamino)-4-oxobutanoate?
[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methyl 4-(octadecylamino)-4-oxobutanoate has a molecular weight of 1391.67 g/mol, XLogP of 13.95, 37 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-(6-benzamidopurin-9-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methyl 4-(octadecylamino)-4-oxobutanoate is sourced from PubChem (CID 156739409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).