9-[(1R,8R,14R)-11-methyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]purin-6-amine

About 9-[(1R,8R,14R)-11-methyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]purin-6-amine

9-[(1R,8R,14R)-11-methyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]purin-6-amine (PubChem CID 66805064) has the molecular formula C24H42N6O5Si2 and a molecular weight of 550.81 g/mol. Its IUPAC name is 9-[(1R,8R,14R)-11-methyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]purin-6-amine.

Molecular Properties

Compound Name	9-[(1R,8R,14R)-11-methyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]purin-6-amine
PubChem CID	66805064
Molecular Formula	C24H42N6O5Si2
Molecular Weight	550.81 g/mol
Exact Mass	550.28
IUPAC Name	9-[(1R,8R,14R)-11-methyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]purin-6-amine
SMILES	CC(C)[Si]1(C(C)C)OC[C@@]23CN(C)OC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3O[Si](C(C)C)(C(C)C)O1
InChI	InChI=1S/C24H42N6O5Si2/c1-14(2)36(15(3)4)31-11-24-10-29(9)33-19(20(24)34-37(35-36,16(5)6)17(7)8)23(32-24)30-13-28-18-21(25)26-12-27-22(18)30/h12-17,19-20,23H,10-11H2,1-9H3,(H2,25,26,27)/t19?,20-,23-,24-/m1/s1
InChIKey	PMCKYUGSGPBKEN-MWESFCAISA-N
XLogP	3.88
TPSA	119.01 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.81
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,8R,14R)-11-methyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]purin-6-amine?

The IUPAC name of 9-[(1R,8R,14R)-11-methyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]purin-6-amine (CID 66805064) is 9-[(1R,8R,14R)-11-methyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]purin-6-amine.

What is the SMILES notation for 9-[(1R,8R,14R)-11-methyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]purin-6-amine?

The canonical SMILES for 9-[(1R,8R,14R)-11-methyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]purin-6-amine is CC(C)[Si]1(C(C)C)OC[C@@]23CN(C)OC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of 9-[(1R,8R,14R)-11-methyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]purin-6-amine?

The InChIKey is PMCKYUGSGPBKEN-MWESFCAISA-N. The full InChI is InChI=1S/C24H42N6O5Si2/c1-14(2)36(15(3)4)31-11-24-10-29(9)33-19(20(24)34-37(35-36,16(5)6)17(7)8)23(32-24)30-13-28-18-21(25)26-12-27-22(18)30/h12-17,19-20,23H,10-11H2,1-9H3,(H2,25,26,27)/t19?,20-,23-,24-/m1/s1.

What are the key properties of 9-[(1R,8R,14R)-11-methyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]purin-6-amine?

9-[(1R,8R,14R)-11-methyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]purin-6-amine has a molecular weight of 550.81 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,8R,14R)-11-methyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]purin-6-amine is sourced from PubChem (CID 66805064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).