4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate

C45H45N7O4Si — CID 157106743

IUPAC4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate
SMILES[2H]C1([2H])N(c2ccc3c(c2)[Si](C)(C)C2=CC(=[N+]4C([2H])([2H])C([2H])([2H])C([2H])([2H])C4([2H])[2H])C=CC2=C3c2cc(C(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2C(=O)[O-])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C45H45N7O4Si/c1-57(2)38-24-31(51-19-3-4-20-51)13-16-34(38)40(35-17-14-32(25-39(35)57)52-21-5-6-22-52)36-23-30(12-15-33(36)44(54)55)37(53)18-11-28-7-9-29(10-8-28)26-56-43-41-42(48-27-47-41)49-45(46)50-43/h7-10,12-17,23-25,27H,3-6,11,18-22,26H2,1-2H3,(H3-,46,47,48,49,50,54,55)/i3D2,4D2,5D2,6D2,19D2,20D2,21D2,22D2
InChIKeyPABRBDHFPAIVDO-MMBXOLQUSA-N
MW792.08 g/mol
LogP5.31
Rot. Bonds10

About 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate

4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate (PubChem CID 157106743) has the molecular formula C45H45N7O4Si and a molecular weight of 792.08 g/mol. Its IUPAC name is 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate.

Molecular Properties

Compound Name4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate
PubChem CID157106743
Molecular FormulaC45H45N7O4Si
Molecular Weight792.08 g/mol
Exact Mass791.43
IUPAC Name4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate
SMILES[2H]C1([2H])N(c2ccc3c(c2)[Si](C)(C)C2=CC(=[N+]4C([2H])([2H])C([2H])([2H])C([2H])([2H])C4([2H])[2H])C=CC2=C3c2cc(C(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2C(=O)[O-])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C45H45N7O4Si/c1-57(2)38-24-31(51-19-3-4-20-51)13-16-34(38)40(35-17-14-32(25-39(35)57)52-21-5-6-22-52)36-23-30(12-15-33(36)44(54)55)37(53)18-11-28-7-9-29(10-8-28)26-56-43-41-42(48-27-47-41)49-45(46)50-43/h7-10,12-17,23-25,27H,3-6,11,18-22,26H2,1-2H3,(H3-,46,47,48,49,50,54,55)/i3D2,4D2,5D2,6D2,19D2,20D2,21D2,22D2
InChIKeyPABRBDHFPAIVDO-MMBXOLQUSA-N
XLogP5.31
TPSA153.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.08
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate?
The IUPAC name of 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate (CID 157106743) is 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate.
What is the SMILES notation for 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate?
The canonical SMILES for 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate is [2H]C1([2H])N(c2ccc3c(c2)[Si](C)(C)C2=CC(=[N+]4C([2H])([2H])C([2H])([2H])C([2H])([2H])C4([2H])[2H])C=CC2=C3c2cc(C(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2C(=O)[O-])C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate?
The InChIKey is PABRBDHFPAIVDO-MMBXOLQUSA-N. The full InChI is InChI=1S/C45H45N7O4Si/c1-57(2)38-24-31(51-19-3-4-20-51)13-16-34(38)40(35-17-14-32(25-39(35)57)52-21-5-6-22-52)36-23-30(12-15-33(36)44(54)55)37(53)18-11-28-7-9-29(10-8-28)26-56-43-41-42(48-27-47-41)49-45(46)50-43/h7-10,12-17,23-25,27H,3-6,11,18-22,26H2,1-2H3,(H3-,46,47,48,49,50,54,55)/i3D2,4D2,5D2,6D2,19D2,20D2,21D2,22D2.
What are the key properties of 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate?
4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate has a molecular weight of 792.08 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate is sourced from PubChem (CID 157106743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).