2-[[7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-methoxypyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane

C27H48N4O5Si2 — CID 170851399

IUPAC2-[[7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-methoxypyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane
SMILESCOc1ncnc2c([C@@H]3N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)cn(COCC[Si](C)(C)C)c12
InChIInChI=1S/C27H48N4O5Si2/c1-26(2,3)38(10,11)34-15-19-23-24(36-27(4,5)35-23)21(30-19)18-14-31(17-33-12-13-37(7,8)9)22-20(18)28-16-29-25(22)32-6/h14,16,19,21,23-24,30H,12-13,15,17H2,1-11H3/t19-,21+,23-,24+/m1/s1
InChIKeyUBCSFKUCZGGBEL-MHHVOYGZSA-N
MW564.88 g/mol
LogP5.31
Rot. Bonds10

About 2-[[7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-methoxypyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane

2-[[7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-methoxypyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane (PubChem CID 170851399) has the molecular formula C27H48N4O5Si2 and a molecular weight of 564.88 g/mol. Its IUPAC name is 2-[[7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-methoxypyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-methoxypyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane
PubChem CID170851399
Molecular FormulaC27H48N4O5Si2
Molecular Weight564.88 g/mol
Exact Mass564.32
IUPAC Name2-[[7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-methoxypyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane
SMILESCOc1ncnc2c([C@@H]3N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)cn(COCC[Si](C)(C)C)c12
InChIInChI=1S/C27H48N4O5Si2/c1-26(2,3)38(10,11)34-15-19-23-24(36-27(4,5)35-23)21(30-19)18-14-31(17-33-12-13-37(7,8)9)22-20(18)28-16-29-25(22)32-6/h14,16,19,21,23-24,30H,12-13,15,17H2,1-11H3/t19-,21+,23-,24+/m1/s1
InChIKeyUBCSFKUCZGGBEL-MHHVOYGZSA-N
XLogP5.31
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.88
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-methoxypyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-methoxypyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane (CID 170851399) is 2-[[7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-methoxypyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-methoxypyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-methoxypyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane is COc1ncnc2c([C@@H]3N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)cn(COCC[Si](C)(C)C)c12.
What is the InChIKey of 2-[[7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-methoxypyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is UBCSFKUCZGGBEL-MHHVOYGZSA-N. The full InChI is InChI=1S/C27H48N4O5Si2/c1-26(2,3)38(10,11)34-15-19-23-24(36-27(4,5)35-23)21(30-19)18-14-31(17-33-12-13-37(7,8)9)22-20(18)28-16-29-25(22)32-6/h14,16,19,21,23-24,30H,12-13,15,17H2,1-11H3/t19-,21+,23-,24+/m1/s1.
What are the key properties of 2-[[7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-methoxypyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane?
2-[[7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-methoxypyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 564.88 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-4-methoxypyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 170851399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).