tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C25H43N5O7Si — CID 14523967

IUPACtert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2OCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H43N5O7Si/c1-23(2,3)36-21(31)30(22(32)37-24(4,5)6)20-27-18-17(19(28-20)33-10)26-16-29(18)34-14-13-15-35-38(11,12)25(7,8)9/h16H,13-15H2,1-12H3
InChIKeyKMTNKFAKLVKVKV-UHFFFAOYSA-N
MW553.73 g/mol
LogP5.35
Rot. Bonds8

About tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 14523967) has the molecular formula C25H43N5O7Si and a molecular weight of 553.73 g/mol. Its IUPAC name is tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID14523967
Molecular FormulaC25H43N5O7Si
Molecular Weight553.73 g/mol
Exact Mass553.29
IUPAC Nametert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2OCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H43N5O7Si/c1-23(2,3)36-21(31)30(22(32)37-24(4,5)6)20-27-18-17(19(28-20)33-10)26-16-29(18)34-14-13-15-35-38(11,12)25(7,8)9/h16H,13-15H2,1-12H3
InChIKeyKMTNKFAKLVKVKV-UHFFFAOYSA-N
XLogP5.35
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 14523967) is tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1ncn2OCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is KMTNKFAKLVKVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O7Si/c1-23(2,3)36-21(31)30(22(32)37-24(4,5)6)20-27-18-17(19(28-20)33-10)26-16-29(18)34-14-13-15-35-38(11,12)25(7,8)9/h16H,13-15H2,1-12H3.
What are the key properties of tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 553.73 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-methoxypurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 14523967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).