N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-4-(2,2-difluoro-4,6,10,12-tetramethyl-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butanamide

C37H46BF2N7O5 — CID 57380855

IUPACN-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-4-(2,2-difluoro-4,6,10,12-tetramethyl-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butanamide
SMILESCC1=CC(C)=[N+]2C1=C(CCCC(=O)NCCOCCOCCOCc1cccc(COc3nc(N)nc4nc[nH]c34)c1)C1=C(C)C=C(C)C1[B-]2(F)F
InChIInChI=1S/C37H46BF2N7O5/c1-23-17-24(2)32-31(23)29(34-25(3)18-26(4)47(34)38(32,39)40)9-6-10-30(48)42-11-12-49-13-14-50-15-16-51-20-27-7-5-8-28(19-27)21-52-36-33-35(44-22-43-33)45-37(41)46-36/h5,7-8,17-19,22,32H,6,9-16,20-21H2,1-4H3,(H,42,48)(H3,41,43,44,45,46)
InChIKeyNRFMIFCTFZMWAV-UHFFFAOYSA-N
MW717.63 g/mol
LogP5.58
Rot. Bonds18

About N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-4-(2,2-difluoro-4,6,10,12-tetramethyl-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butanamide

N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-4-(2,2-difluoro-4,6,10,12-tetramethyl-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butanamide (PubChem CID 57380855) has the molecular formula C37H46BF2N7O5 and a molecular weight of 717.63 g/mol. Its IUPAC name is N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-4-(2,2-difluoro-4,6,10,12-tetramethyl-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-4-(2,2-difluoro-4,6,10,12-tetramethyl-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butanamide
PubChem CID57380855
Molecular FormulaC37H46BF2N7O5
Molecular Weight717.63 g/mol
Exact Mass717.36
IUPAC NameN-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-4-(2,2-difluoro-4,6,10,12-tetramethyl-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butanamide
SMILESCC1=CC(C)=[N+]2C1=C(CCCC(=O)NCCOCCOCCOCc1cccc(COc3nc(N)nc4nc[nH]c34)c1)C1=C(C)C=C(C)C1[B-]2(F)F
InChIInChI=1S/C37H46BF2N7O5/c1-23-17-24(2)32-31(23)29(34-25(3)18-26(4)47(34)38(32,39)40)9-6-10-30(48)42-11-12-49-13-14-50-15-16-51-20-27-7-5-8-28(19-27)21-52-36-33-35(44-22-43-33)45-37(41)46-36/h5,7-8,17-19,22,32H,6,9-16,20-21H2,1-4H3,(H,42,48)(H3,41,43,44,45,46)
InChIKeyNRFMIFCTFZMWAV-UHFFFAOYSA-N
XLogP5.58
TPSA149.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.63
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-4-(2,2-difluoro-4,6,10,12-tetramethyl-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butanamide?
The IUPAC name of N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-4-(2,2-difluoro-4,6,10,12-tetramethyl-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butanamide (CID 57380855) is N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-4-(2,2-difluoro-4,6,10,12-tetramethyl-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butanamide.
What is the SMILES notation for N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-4-(2,2-difluoro-4,6,10,12-tetramethyl-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butanamide?
The canonical SMILES for N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-4-(2,2-difluoro-4,6,10,12-tetramethyl-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butanamide is CC1=CC(C)=[N+]2C1=C(CCCC(=O)NCCOCCOCCOCc1cccc(COc3nc(N)nc4nc[nH]c34)c1)C1=C(C)C=C(C)C1[B-]2(F)F.
What is the InChIKey of N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-4-(2,2-difluoro-4,6,10,12-tetramethyl-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butanamide?
The InChIKey is NRFMIFCTFZMWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46BF2N7O5/c1-23-17-24(2)32-31(23)29(34-25(3)18-26(4)47(34)38(32,39)40)9-6-10-30(48)42-11-12-49-13-14-50-15-16-51-20-27-7-5-8-28(19-27)21-52-36-33-35(44-22-43-33)45-37(41)46-36/h5,7-8,17-19,22,32H,6,9-16,20-21H2,1-4H3,(H,42,48)(H3,41,43,44,45,46).
What are the key properties of N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-4-(2,2-difluoro-4,6,10,12-tetramethyl-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butanamide?
N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-4-(2,2-difluoro-4,6,10,12-tetramethyl-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butanamide has a molecular weight of 717.63 g/mol, XLogP of 5.58, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethyl]-4-(2,2-difluoro-4,6,10,12-tetramethyl-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butanamide is sourced from PubChem (CID 57380855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).