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

C13H20ClN6O2+ — CID 123452127

IUPACtert-butyl N-[3-(2-amino-6-chloro-7H-purin-3-ium-8-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1nc2[nH+]c(N)nc(Cl)c2[nH]1
InChIInChI=1S/C13H19ClN6O2/c1-13(2,3)22-12(21)16-6-4-5-7-17-8-9(14)19-11(15)20-10(8)18-7/h4-6H2,1-3H3,(H,16,21)(H3,15,17,18,19,20)/p+1
InChIKeyOEFNCZRPGLHHEW-UHFFFAOYSA-O
MW327.80 g/mol
LogP1.46
Rot. Bonds4

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

tert-butyl N-[3-(2-amino-6-chloro-7H-purin-3-ium-8-yl)propyl]carbamate (PubChem CID 123452127) has the molecular formula C13H20ClN6O2+ and a molecular weight of 327.80 g/mol. Its IUPAC name is tert-butyl N-[3-(2-amino-6-chloro-7H-purin-3-ium-8-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-amino-6-chloro-7H-purin-3-ium-8-yl)propyl]carbamate
PubChem CID123452127
Molecular FormulaC13H20ClN6O2+
Molecular Weight327.80 g/mol
Exact Mass327.13
IUPAC Nametert-butyl N-[3-(2-amino-6-chloro-7H-purin-3-ium-8-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1nc2[nH+]c(N)nc(Cl)c2[nH]1
InChIInChI=1S/C13H19ClN6O2/c1-13(2,3)22-12(21)16-6-4-5-7-17-8-9(14)19-11(15)20-10(8)18-7/h4-6H2,1-3H3,(H,16,21)(H3,15,17,18,19,20)/p+1
InChIKeyOEFNCZRPGLHHEW-UHFFFAOYSA-O
XLogP1.46
TPSA120.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-amino-6-chloro-7H-purin-3-ium-8-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-amino-6-chloro-7H-purin-3-ium-8-yl)propyl]carbamate (CID 123452127) is tert-butyl N-[3-(2-amino-6-chloro-7H-purin-3-ium-8-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-amino-6-chloro-7H-purin-3-ium-8-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-amino-6-chloro-7H-purin-3-ium-8-yl)propyl]carbamate is CC(C)(C)OC(=O)NCCCc1nc2[nH+]c(N)nc(Cl)c2[nH]1.
What is the InChIKey of tert-butyl N-[3-(2-amino-6-chloro-7H-purin-3-ium-8-yl)propyl]carbamate?
The InChIKey is OEFNCZRPGLHHEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19ClN6O2/c1-13(2,3)22-12(21)16-6-4-5-7-17-8-9(14)19-11(15)20-10(8)18-7/h4-6H2,1-3H3,(H,16,21)(H3,15,17,18,19,20)/p+1.
What are the key properties of tert-butyl N-[3-(2-amino-6-chloro-7H-purin-3-ium-8-yl)propyl]carbamate?
tert-butyl N-[3-(2-amino-6-chloro-7H-purin-3-ium-8-yl)propyl]carbamate has a molecular weight of 327.80 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-amino-6-chloro-7H-purin-3-ium-8-yl)propyl]carbamate is sourced from PubChem (CID 123452127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).