tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane

C19H29Cl2N3O2Si — CID 89402696

IUPACtert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane
SMILESCC[C@H]1O[C@@H](n2cc(CCl)c3c(Cl)ncnc32)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H29Cl2N3O2Si/c1-7-13-14(26-27(5,6)19(2,3)4)8-15(25-13)24-10-12(9-20)16-17(21)22-11-23-18(16)24/h10-11,13-15H,7-9H2,1-6H3/t13-,14?,15-/m1/s1
InChIKeyVYMRHOWPKKKYQE-GIJJTGMTSA-N
MW430.45 g/mol
LogP5.91
Rot. Bonds5

About tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane

tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane (PubChem CID 89402696) has the molecular formula C19H29Cl2N3O2Si and a molecular weight of 430.45 g/mol. Its IUPAC name is tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane
PubChem CID89402696
Molecular FormulaC19H29Cl2N3O2Si
Molecular Weight430.45 g/mol
Exact Mass429.14
IUPAC Nametert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane
SMILESCC[C@H]1O[C@@H](n2cc(CCl)c3c(Cl)ncnc32)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H29Cl2N3O2Si/c1-7-13-14(26-27(5,6)19(2,3)4)8-15(25-13)24-10-12(9-20)16-17(21)22-11-23-18(16)24/h10-11,13-15H,7-9H2,1-6H3/t13-,14?,15-/m1/s1
InChIKeyVYMRHOWPKKKYQE-GIJJTGMTSA-N
XLogP5.91
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane (CID 89402696) is tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane is CC[C@H]1O[C@@H](n2cc(CCl)c3c(Cl)ncnc32)CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane?
The InChIKey is VYMRHOWPKKKYQE-GIJJTGMTSA-N. The full InChI is InChI=1S/C19H29Cl2N3O2Si/c1-7-13-14(26-27(5,6)19(2,3)4)8-15(25-13)24-10-12(9-20)16-17(21)22-11-23-18(16)24/h10-11,13-15H,7-9H2,1-6H3/t13-,14?,15-/m1/s1.
What are the key properties of tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane?
tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane has a molecular weight of 430.45 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,5R)-5-[4-chloro-5-(chloromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 89402696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).