tert-butyl N-[3-(2-amino-6-butoxy-7H-purin-8-yl)propyl]carbamate

C17H28N6O3 — CID 67262401

IUPACtert-butyl N-[3-(2-amino-6-butoxy-7H-purin-8-yl)propyl]carbamate
SMILESCCCCOc1nc(N)nc2nc(CCCNC(=O)OC(C)(C)C)[nH]c12
InChIInChI=1S/C17H28N6O3/c1-5-6-10-25-14-12-13(22-15(18)23-14)21-11(20-12)8-7-9-19-16(24)26-17(2,3)4/h5-10H2,1-4H3,(H,19,24)(H3,18,20,21,22,23)
InChIKeyQCJXRHHPXBIHOY-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.57
Rot. Bonds8

About tert-butyl N-[3-(2-amino-6-butoxy-7H-purin-8-yl)propyl]carbamate

tert-butyl N-[3-(2-amino-6-butoxy-7H-purin-8-yl)propyl]carbamate (PubChem CID 67262401) has the molecular formula C17H28N6O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is tert-butyl N-[3-(2-amino-6-butoxy-7H-purin-8-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-amino-6-butoxy-7H-purin-8-yl)propyl]carbamate
PubChem CID67262401
Molecular FormulaC17H28N6O3
Molecular Weight364.45 g/mol
Exact Mass364.22
IUPAC Nametert-butyl N-[3-(2-amino-6-butoxy-7H-purin-8-yl)propyl]carbamate
SMILESCCCCOc1nc(N)nc2nc(CCCNC(=O)OC(C)(C)C)[nH]c12
InChIInChI=1S/C17H28N6O3/c1-5-6-10-25-14-12-13(22-15(18)23-14)21-11(20-12)8-7-9-19-16(24)26-17(2,3)4/h5-10H2,1-4H3,(H,19,24)(H3,18,20,21,22,23)
InChIKeyQCJXRHHPXBIHOY-UHFFFAOYSA-N
XLogP2.57
TPSA128.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate
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tert-butyl N-butylcarbamate;methane
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tert-butyl N-[3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propyl]carbamate
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tert-butyl N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]carbamate
CID 57366772
methyl 5-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2-carboxylate
CID 135136562
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[3-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]propyl]carbamate
CID 175337404
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate
CID 104932898
tert-butyl N-nonylcarbamate;ethane
CID 168941348

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-amino-6-butoxy-7H-purin-8-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-amino-6-butoxy-7H-purin-8-yl)propyl]carbamate (CID 67262401) is tert-butyl N-[3-(2-amino-6-butoxy-7H-purin-8-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-amino-6-butoxy-7H-purin-8-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-amino-6-butoxy-7H-purin-8-yl)propyl]carbamate is CCCCOc1nc(N)nc2nc(CCCNC(=O)OC(C)(C)C)[nH]c12.
What is the InChIKey of tert-butyl N-[3-(2-amino-6-butoxy-7H-purin-8-yl)propyl]carbamate?
The InChIKey is QCJXRHHPXBIHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3/c1-5-6-10-25-14-12-13(22-15(18)23-14)21-11(20-12)8-7-9-19-16(24)26-17(2,3)4/h5-10H2,1-4H3,(H,19,24)(H3,18,20,21,22,23).
What are the key properties of tert-butyl N-[3-(2-amino-6-butoxy-7H-purin-8-yl)propyl]carbamate?
tert-butyl N-[3-(2-amino-6-butoxy-7H-purin-8-yl)propyl]carbamate has a molecular weight of 364.45 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-amino-6-butoxy-7H-purin-8-yl)propyl]carbamate is sourced from PubChem (CID 67262401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).