tert-butyl N-(9-hydroxy-6-methoxypurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H23N5O6 — CID 14523966

IUPACtert-butyl N-(9-hydroxy-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)nc2c1ncn2O
InChIInChI=1S/C16H23N5O6/c1-15(2,3)26-13(22)21(14(23)27-16(4,5)6)12-18-10-9(11(19-12)25-7)17-8-20(10)24/h8,24H,1-7H3
InChIKeyAMESKLYATZTGNU-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl N-(9-hydroxy-6-methoxypurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(9-hydroxy-6-methoxypurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 14523966) has the molecular formula C16H23N5O6 and a molecular weight of 381.39 g/mol. Its IUPAC name is tert-butyl N-(9-hydroxy-6-methoxypurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(9-hydroxy-6-methoxypurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID14523966
Molecular FormulaC16H23N5O6
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Nametert-butyl N-(9-hydroxy-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)nc2c1ncn2O
InChIInChI=1S/C16H23N5O6/c1-15(2,3)26-13(22)21(14(23)27-16(4,5)6)12-18-10-9(11(19-12)25-7)17-8-20(10)24/h8,24H,1-7H3
InChIKeyAMESKLYATZTGNU-UHFFFAOYSA-N
XLogP2.75
TPSA128.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(9-hydroxy-6-methoxypurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(9-hydroxy-6-methoxypurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 14523966) is tert-butyl N-(9-hydroxy-6-methoxypurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(9-hydroxy-6-methoxypurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(9-hydroxy-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)nc2c1ncn2O.
What is the InChIKey of tert-butyl N-(9-hydroxy-6-methoxypurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is AMESKLYATZTGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O6/c1-15(2,3)26-13(22)21(14(23)27-16(4,5)6)12-18-10-9(11(19-12)25-7)17-8-20(10)24/h8,24H,1-7H3.
What are the key properties of tert-butyl N-(9-hydroxy-6-methoxypurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(9-hydroxy-6-methoxypurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 381.39 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(9-hydroxy-6-methoxypurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 14523966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).