tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C26H42N4O6Si — CID 10885981

IUPACtert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOc1ncnc2c([C@H]3[C@@H]4OC(C)(C)O[C@@H]4[C@@H](CO[Si](C)(C)C(C)(C)C)N3C(=O)OC(C)(C)C)c[nH]c12
InChIInChI=1S/C26H42N4O6Si/c1-24(2,3)36-23(31)30-16(13-33-37(10,11)25(4,5)6)20-21(35-26(7,8)34-20)19(30)15-12-27-18-17(15)28-14-29-22(18)32-9/h12,14,16,19-21,27H,13H2,1-11H3/t16-,19+,20-,21+/m1/s1
InChIKeyLTZWFCPDLHSTBY-RCOXNQKVSA-N
MW534.73 g/mol
LogP5.17
Rot. Bonds5

About tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 10885981) has the molecular formula C26H42N4O6Si and a molecular weight of 534.73 g/mol. Its IUPAC name is tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID10885981
Molecular FormulaC26H42N4O6Si
Molecular Weight534.73 g/mol
Exact Mass534.29
IUPAC Nametert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOc1ncnc2c([C@H]3[C@@H]4OC(C)(C)O[C@@H]4[C@@H](CO[Si](C)(C)C(C)(C)C)N3C(=O)OC(C)(C)C)c[nH]c12
InChIInChI=1S/C26H42N4O6Si/c1-24(2,3)36-23(31)30-16(13-33-37(10,11)25(4,5)6)20-21(35-26(7,8)34-20)19(30)15-12-27-18-17(15)28-14-29-22(18)32-9/h12,14,16,19-21,27H,13H2,1-11H3/t16-,19+,20-,21+/m1/s1
InChIKeyLTZWFCPDLHSTBY-RCOXNQKVSA-N
XLogP5.17
TPSA108.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.73
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate 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 tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 10885981) is tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is COc1ncnc2c([C@H]3[C@@H]4OC(C)(C)O[C@@H]4[C@@H](CO[Si](C)(C)C(C)(C)C)N3C(=O)OC(C)(C)C)c[nH]c12.
What is the InChIKey of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is LTZWFCPDLHSTBY-RCOXNQKVSA-N. The full InChI is InChI=1S/C26H42N4O6Si/c1-24(2,3)36-23(31)30-16(13-33-37(10,11)25(4,5)6)20-21(35-26(7,8)34-20)19(30)15-12-27-18-17(15)28-14-29-22(18)32-9/h12,14,16,19-21,27H,13H2,1-11H3/t16-,19+,20-,21+/m1/s1.
What are the key properties of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 534.73 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 10885981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).