[(2S,6R)-6-[6-[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy]-2-[(2-phenylacetyl)amino]purin-9-yl]-4-tritylmorpholin-2-yl]methylphosphonic acid;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine)

C67H81N10O8P — CID 175801332

About [(2S,6R)-6-[6-[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy]-2-[(2-phenylacetyl)amino]purin-9-yl]-4-tritylmorpholin-2-yl]methylphosphonic acid;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine)

[(2S,6R)-6-[6-[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy]-2-[(2-phenylacetyl)amino]purin-9-yl]-4-tritylmorpholin-2-yl]methylphosphonic acid;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine) (PubChem CID 175801332) has the molecular formula C67H81N10O8P and a molecular weight of 1185.42 g/mol. Its IUPAC name is [(2S,6R)-6-[6-[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy]-2-[(2-phenylacetyl)amino]purin-9-yl]-4-tritylmorpholin-2-yl]methylphosphonic acid;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine).

Molecular Properties

• Compound Name: [(2S,6R)-6-[6-[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy]-2-[(2-phenylacetyl)amino]purin-9-yl]-4-tritylmorpholin-2-yl]methylphosphonic acid;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine)
• PubChem CID: 175801332
• Molecular Formula: C67H81N10O8P
• Molecular Weight: 1185.42 g/mol
• Exact Mass: 1184.60
• IUPAC Name: [(2S,6R)-6-[6-[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy]-2-[(2-phenylacetyl)amino]purin-9-yl]-4-tritylmorpholin-2-yl]methylphosphonic acid;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine)
• SMILES: C1CCC2=NCCCN2CC1.C1CCC2=NCCCN2CC1.CC(C)(C)C(=O)Oc1ccc(COc2nc(NC(=O)Cc3ccccc3)nc3c2ncn3[C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CP(=O)(O)O)O2)cc1
• InChI: InChI=1S/C49H49N6O8P.2C9H16N2/c1-48(2,3)46(57)63-39-26-24-35(25-27-39)31-61-45-43-44(52-47(53-45)51-41(56)28-34-16-8-4-9-17-34)55(33-50-43)42-30-54(29-40(62-42)32-64(58,59)60)49(36-18-10-5-11-19-36,37-20-12-6-13-21-37)38-22-14-7-15-23-38;2*1-2-5-9-10-6-4-8-11(9)7-3-1/h4-27,33,40,42H,28-32H2,1-3H3,(H2,58,59,60)(H,51,52,53,56);2*1-8H2/t40-,42+;;/m0../s1
• InChIKey: XBCMNJDDIHRDSN-HABCZXINSA-N
• XLogP: 11.24
• TPSA: 209.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.42
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-[6-[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy]-2-[(2-phenylacetyl)amino]purin-9-yl]-4-tritylmorpholin-2-yl]methylphosphonic acid;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine)?

The IUPAC name of [(2S,6R)-6-[6-[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy]-2-[(2-phenylacetyl)amino]purin-9-yl]-4-tritylmorpholin-2-yl]methylphosphonic acid;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine) (CID 175801332) is [(2S,6R)-6-[6-[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy]-2-[(2-phenylacetyl)amino]purin-9-yl]-4-tritylmorpholin-2-yl]methylphosphonic acid;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine).

What is the SMILES notation for [(2S,6R)-6-[6-[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy]-2-[(2-phenylacetyl)amino]purin-9-yl]-4-tritylmorpholin-2-yl]methylphosphonic acid;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine)?

The canonical SMILES for [(2S,6R)-6-[6-[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy]-2-[(2-phenylacetyl)amino]purin-9-yl]-4-tritylmorpholin-2-yl]methylphosphonic acid;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine) is C1CCC2=NCCCN2CC1.C1CCC2=NCCCN2CC1.CC(C)(C)C(=O)Oc1ccc(COc2nc(NC(=O)Cc3ccccc3)nc3c2ncn3[C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CP(=O)(O)O)O2)cc1.

What is the InChIKey of [(2S,6R)-6-[6-[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy]-2-[(2-phenylacetyl)amino]purin-9-yl]-4-tritylmorpholin-2-yl]methylphosphonic acid;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine)?

The InChIKey is XBCMNJDDIHRDSN-HABCZXINSA-N. The full InChI is InChI=1S/C49H49N6O8P.2C9H16N2/c1-48(2,3)46(57)63-39-26-24-35(25-27-39)31-61-45-43-44(52-47(53-45)51-41(56)28-34-16-8-4-9-17-34)55(33-50-43)42-30-54(29-40(62-42)32-64(58,59)60)49(36-18-10-5-11-19-36,37-20-12-6-13-21-37)38-22-14-7-15-23-38;2*1-2-5-9-10-6-4-8-11(9)7-3-1/h4-27,33,40,42H,28-32H2,1-3H3,(H2,58,59,60)(H,51,52,53,56);2*1-8H2/t40-,42+;;/m0../s1.

What are the key properties of [(2S,6R)-6-[6-[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy]-2-[(2-phenylacetyl)amino]purin-9-yl]-4-tritylmorpholin-2-yl]methylphosphonic acid;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine)?

[(2S,6R)-6-[6-[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy]-2-[(2-phenylacetyl)amino]purin-9-yl]-4-tritylmorpholin-2-yl]methylphosphonic acid;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine) has a molecular weight of 1185.42 g/mol, XLogP of 11.24, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,6R)-6-[6-[[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy]-2-[(2-phenylacetyl)amino]purin-9-yl]-4-tritylmorpholin-2-yl]methylphosphonic acid;bis(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine) is sourced from PubChem (CID 175801332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).