9-[(6aR,8R,9R,9aS)-9-(benzyl(15N)amino)-2,2,4,4-tetratert-butyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-1H-purin-6-one

C33H54N6O5Si2 — CID 136832909

IUPAC9-[(6aR,8R,9R,9aS)-9-(benzyl(15N)amino)-2,2,4,4-tetratert-butyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-1H-purin-6-one
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H]([15NH]Cc3ccccc3)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)O1
InChIInChI=1S/C33H54N6O5Si2/c1-30(2,3)45(31(4,5)6)41-19-22-25(43-46(44-45,32(7,8)9)33(10,11)12)23(35-18-21-16-14-13-15-17-21)28(42-22)39-20-36-24-26(39)37-29(34)38-27(24)40/h13-17,20,22-23,25,28,35H,18-19H2,1-12H3,(H3,34,37,38,40)/t22-,23-,25-,28-/m1/s1/i35+1
InChIKeyUOZRQFSIQFFTJO-JHBCJKAMSA-N
MW672.00 g/mol
LogP6.27
Rot. Bonds4

About 9-[(6aR,8R,9R,9aS)-9-(benzyl(15N)amino)-2,2,4,4-tetratert-butyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-1H-purin-6-one

9-[(6aR,8R,9R,9aS)-9-(benzyl(15N)amino)-2,2,4,4-tetratert-butyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-1H-purin-6-one (PubChem CID 136832909) has the molecular formula C33H54N6O5Si2 and a molecular weight of 672.00 g/mol. Its IUPAC name is 9-[(6aR,8R,9R,9aS)-9-(benzyl(15N)amino)-2,2,4,4-tetratert-butyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-1H-purin-6-one.

Molecular Properties

Compound Name9-[(6aR,8R,9R,9aS)-9-(benzyl(15N)amino)-2,2,4,4-tetratert-butyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-1H-purin-6-one
PubChem CID136832909
Molecular FormulaC33H54N6O5Si2
Molecular Weight672.00 g/mol
Exact Mass671.37
IUPAC Name9-[(6aR,8R,9R,9aS)-9-(benzyl(15N)amino)-2,2,4,4-tetratert-butyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-1H-purin-6-one
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H]([15NH]Cc3ccccc3)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)O1
InChIInChI=1S/C33H54N6O5Si2/c1-30(2,3)45(31(4,5)6)41-19-22-25(43-46(44-45,32(7,8)9)33(10,11)12)23(35-18-21-16-14-13-15-17-21)28(42-22)39-20-36-24-26(39)37-29(34)38-27(24)40/h13-17,20,22-23,25,28,35H,18-19H2,1-12H3,(H3,34,37,38,40)/t22-,23-,25-,28-/m1/s1/i35+1
InChIKeyUOZRQFSIQFFTJO-JHBCJKAMSA-N
XLogP6.27
TPSA138.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.00
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[(6aR,8R,9R,9aS)-9-(benzyl(15N)amino)-2,2,4,4-tetratert-butyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-1H-purin-6-one 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 9-[(6aR,8R,9R,9aS)-9-(benzyl(15N)amino)-2,2,4,4-tetratert-butyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-1H-purin-6-one?
The IUPAC name of 9-[(6aR,8R,9R,9aS)-9-(benzyl(15N)amino)-2,2,4,4-tetratert-butyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-1H-purin-6-one (CID 136832909) is 9-[(6aR,8R,9R,9aS)-9-(benzyl(15N)amino)-2,2,4,4-tetratert-butyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-1H-purin-6-one.
What is the SMILES notation for 9-[(6aR,8R,9R,9aS)-9-(benzyl(15N)amino)-2,2,4,4-tetratert-butyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-1H-purin-6-one?
The canonical SMILES for 9-[(6aR,8R,9R,9aS)-9-(benzyl(15N)amino)-2,2,4,4-tetratert-butyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-1H-purin-6-one is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H]([15NH]Cc3ccccc3)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)O1.
What is the InChIKey of 9-[(6aR,8R,9R,9aS)-9-(benzyl(15N)amino)-2,2,4,4-tetratert-butyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-1H-purin-6-one?
The InChIKey is UOZRQFSIQFFTJO-JHBCJKAMSA-N. The full InChI is InChI=1S/C33H54N6O5Si2/c1-30(2,3)45(31(4,5)6)41-19-22-25(43-46(44-45,32(7,8)9)33(10,11)12)23(35-18-21-16-14-13-15-17-21)28(42-22)39-20-36-24-26(39)37-29(34)38-27(24)40/h13-17,20,22-23,25,28,35H,18-19H2,1-12H3,(H3,34,37,38,40)/t22-,23-,25-,28-/m1/s1/i35+1.
What are the key properties of 9-[(6aR,8R,9R,9aS)-9-(benzyl(15N)amino)-2,2,4,4-tetratert-butyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-1H-purin-6-one?
9-[(6aR,8R,9R,9aS)-9-(benzyl(15N)amino)-2,2,4,4-tetratert-butyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-1H-purin-6-one has a molecular weight of 672.00 g/mol, XLogP of 6.27, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6aR,8R,9R,9aS)-9-(benzyl(15N)amino)-2,2,4,4-tetratert-butyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-1H-purin-6-one is sourced from PubChem (CID 136832909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).