tert-butyl (2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4,5-trihydroxypiperidine-1-carboxylate

C15H22N6O5 — CID 53319003

IUPACtert-butyl (2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4,5-trihydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C15H22N6O5/c1-15(2,3)26-14(25)20-4-7(22)9(23)10(24)13(20)21-6-19-8-11(16)17-5-18-12(8)21/h5-7,9-10,13,22-24H,4H2,1-3H3,(H2,16,17,18)/t7-,9-,10+,13-/m1/s1
InChIKeyXVDDAYSAUWCWGA-SQFXPHBZSA-N
MW366.38 g/mol
LogP-0.76
Rot. Bonds1

About tert-butyl (2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4,5-trihydroxypiperidine-1-carboxylate

tert-butyl (2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4,5-trihydroxypiperidine-1-carboxylate (PubChem CID 53319003) has the molecular formula C15H22N6O5 and a molecular weight of 366.38 g/mol. Its IUPAC name is tert-butyl (2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4,5-trihydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4,5-trihydroxypiperidine-1-carboxylate
PubChem CID53319003
Molecular FormulaC15H22N6O5
Molecular Weight366.38 g/mol
Exact Mass366.17
IUPAC Nametert-butyl (2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4,5-trihydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C15H22N6O5/c1-15(2,3)26-14(25)20-4-7(22)9(23)10(24)13(20)21-6-19-8-11(16)17-5-18-12(8)21/h5-7,9-10,13,22-24H,4H2,1-3H3,(H2,16,17,18)/t7-,9-,10+,13-/m1/s1
InChIKeyXVDDAYSAUWCWGA-SQFXPHBZSA-N
XLogP-0.76
TPSA159.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4,5-trihydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4,5-trihydroxypiperidine-1-carboxylate (CID 53319003) is tert-butyl (2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4,5-trihydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4,5-trihydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4,5-trihydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of tert-butyl (2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4,5-trihydroxypiperidine-1-carboxylate?
The InChIKey is XVDDAYSAUWCWGA-SQFXPHBZSA-N. The full InChI is InChI=1S/C15H22N6O5/c1-15(2,3)26-14(25)20-4-7(22)9(23)10(24)13(20)21-6-19-8-11(16)17-5-18-12(8)21/h5-7,9-10,13,22-24H,4H2,1-3H3,(H2,16,17,18)/t7-,9-,10+,13-/m1/s1.
What are the key properties of tert-butyl (2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4,5-trihydroxypiperidine-1-carboxylate?
tert-butyl (2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4,5-trihydroxypiperidine-1-carboxylate has a molecular weight of 366.38 g/mol, XLogP of -0.76, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4R,5R)-2-(6-aminopurin-9-yl)-3,4,5-trihydroxypiperidine-1-carboxylate is sourced from PubChem (CID 53319003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).