[2-amino-9-[4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate

C25H39N5O6SSi2 — CID 154709645

IUPAC[2-amino-9-[4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2nc(N)nc3c2ncn3C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)c(C)c1
InChIInChI=1S/C25H39N5O6SSi2/c1-15-10-16(2)22(17(3)11-15)37(31,32)35-24-21-23(28-25(26)29-24)30(14-27-21)20-12-18(36-39(7,8)9)19(34-20)13-33-38(4,5)6/h10-11,14,18-20H,12-13H2,1-9H3,(H2,26,28,29)
InChIKeyZPQNOGNFJRMNEG-UHFFFAOYSA-N
MW593.86 g/mol
LogP4.46
Rot. Bonds9

About [2-amino-9-[4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate

[2-amino-9-[4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 154709645) has the molecular formula C25H39N5O6SSi2 and a molecular weight of 593.86 g/mol. Its IUPAC name is [2-amino-9-[4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[2-amino-9-[4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate
PubChem CID154709645
Molecular FormulaC25H39N5O6SSi2
Molecular Weight593.86 g/mol
Exact Mass593.22
IUPAC Name[2-amino-9-[4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2nc(N)nc3c2ncn3C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)c(C)c1
InChIInChI=1S/C25H39N5O6SSi2/c1-15-10-16(2)22(17(3)11-15)37(31,32)35-24-21-23(28-25(26)29-24)30(14-27-21)20-12-18(36-39(7,8)9)19(34-20)13-33-38(4,5)6/h10-11,14,18-20H,12-13H2,1-9H3,(H2,26,28,29)
InChIKeyZPQNOGNFJRMNEG-UHFFFAOYSA-N
XLogP4.46
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.86
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-amino-9-[4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate 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 [2-amino-9-[4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [2-amino-9-[4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate (CID 154709645) is [2-amino-9-[4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [2-amino-9-[4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [2-amino-9-[4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)Oc2nc(N)nc3c2ncn3C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)c(C)c1.
What is the InChIKey of [2-amino-9-[4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is ZPQNOGNFJRMNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O6SSi2/c1-15-10-16(2)22(17(3)11-15)37(31,32)35-24-21-23(28-25(26)29-24)30(14-27-21)20-12-18(36-39(7,8)9)19(34-20)13-33-38(4,5)6/h10-11,14,18-20H,12-13H2,1-9H3,(H2,26,28,29).
What are the key properties of [2-amino-9-[4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate?
[2-amino-9-[4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 593.86 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-9-[4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 154709645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).