tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-[2-[(2R)-oxiran-2-yl]ethyl]purin-2-yl]carbamate

C19H27N5O5 — CID 153469305

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-[2-[(2R)-oxiran-2-yl]ethyl]purin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc2ncn(CC[C@@H]3CO3)c2n1
InChIInChI=1S/C19H27N5O5/c1-18(2,3)28-16(25)24(17(26)29-19(4,5)6)15-20-9-13-14(22-15)23(11-21-13)8-7-12-10-27-12/h9,11-12H,7-8,10H2,1-6H3/t12-/m1/s1
InChIKeyQVIKYYCOIYVVFZ-GFCCVEGCSA-N
MW405.46 g/mol
LogP3.29
Rot. Bonds4

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-[2-[(2R)-oxiran-2-yl]ethyl]purin-2-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-[2-[(2R)-oxiran-2-yl]ethyl]purin-2-yl]carbamate (PubChem CID 153469305) has the molecular formula C19H27N5O5 and a molecular weight of 405.46 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-[2-[(2R)-oxiran-2-yl]ethyl]purin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-[2-[(2R)-oxiran-2-yl]ethyl]purin-2-yl]carbamate
PubChem CID153469305
Molecular FormulaC19H27N5O5
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-[2-[(2R)-oxiran-2-yl]ethyl]purin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc2ncn(CC[C@@H]3CO3)c2n1
InChIInChI=1S/C19H27N5O5/c1-18(2,3)28-16(25)24(17(26)29-19(4,5)6)15-20-9-13-14(22-15)23(11-21-13)8-7-12-10-27-12/h9,11-12H,7-8,10H2,1-6H3/t12-/m1/s1
InChIKeyQVIKYYCOIYVVFZ-GFCCVEGCSA-N
XLogP3.29
TPSA111.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-[2-[(2R)-oxiran-2-yl]ethyl]purin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-[2-[(2R)-oxiran-2-yl]ethyl]purin-2-yl]carbamate (CID 153469305) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-[2-[(2R)-oxiran-2-yl]ethyl]purin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-[2-[(2R)-oxiran-2-yl]ethyl]purin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-[2-[(2R)-oxiran-2-yl]ethyl]purin-2-yl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc2ncn(CC[C@@H]3CO3)c2n1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-[2-[(2R)-oxiran-2-yl]ethyl]purin-2-yl]carbamate?
The InChIKey is QVIKYYCOIYVVFZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H27N5O5/c1-18(2,3)28-16(25)24(17(26)29-19(4,5)6)15-20-9-13-14(22-15)23(11-21-13)8-7-12-10-27-12/h9,11-12H,7-8,10H2,1-6H3/t12-/m1/s1.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-[2-[(2R)-oxiran-2-yl]ethyl]purin-2-yl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-[2-[(2R)-oxiran-2-yl]ethyl]purin-2-yl]carbamate has a molecular weight of 405.46 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-[2-[(2R)-oxiran-2-yl]ethyl]purin-2-yl]carbamate is sourced from PubChem (CID 153469305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).