tert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol

C29H48N6O5 — CID 142470444

IUPACtert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol
SMILESCC.CC.CC(C)(C)OC(=O)N(Cc1ccccc1)c1ncnc2c1ncn2C1CCC(CN)O1.CC(C)(O)O
InChIInChI=1S/C22H28N6O3.C3H8O2.2C2H6/c1-22(2,3)31-21(29)27(12-15-7-5-4-6-8-15)19-18-20(25-13-24-19)28(14-26-18)17-10-9-16(11-23)30-17;1-3(2,4)5;2*1-2/h4-8,13-14,16-17H,9-12,23H2,1-3H3;4-5H,1-2H3;2*1-2H3
InChIKeyCJCZCGLBOZJALB-UHFFFAOYSA-N
MW560.74 g/mol
LogP5.16
Rot. Bonds5

About tert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol

tert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol (PubChem CID 142470444) has the molecular formula C29H48N6O5 and a molecular weight of 560.74 g/mol. Its IUPAC name is tert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol.

Molecular Properties

Compound Nametert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol
PubChem CID142470444
Molecular FormulaC29H48N6O5
Molecular Weight560.74 g/mol
Exact Mass560.37
IUPAC Nametert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol
SMILESCC.CC.CC(C)(C)OC(=O)N(Cc1ccccc1)c1ncnc2c1ncn2C1CCC(CN)O1.CC(C)(O)O
InChIInChI=1S/C22H28N6O3.C3H8O2.2C2H6/c1-22(2,3)31-21(29)27(12-15-7-5-4-6-8-15)19-18-20(25-13-24-19)28(14-26-18)17-10-9-16(11-23)30-17;1-3(2,4)5;2*1-2/h4-8,13-14,16-17H,9-12,23H2,1-3H3;4-5H,1-2H3;2*1-2H3
InChIKeyCJCZCGLBOZJALB-UHFFFAOYSA-N
XLogP5.16
TPSA148.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol?
The IUPAC name of tert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol (CID 142470444) is tert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol.
What is the SMILES notation for tert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol?
The canonical SMILES for tert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol is CC.CC.CC(C)(C)OC(=O)N(Cc1ccccc1)c1ncnc2c1ncn2C1CCC(CN)O1.CC(C)(O)O.
What is the InChIKey of tert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol?
The InChIKey is CJCZCGLBOZJALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3.C3H8O2.2C2H6/c1-22(2,3)31-21(29)27(12-15-7-5-4-6-8-15)19-18-20(25-13-24-19)28(14-26-18)17-10-9-16(11-23)30-17;1-3(2,4)5;2*1-2/h4-8,13-14,16-17H,9-12,23H2,1-3H3;4-5H,1-2H3;2*1-2H3.
What are the key properties of tert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol?
tert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol has a molecular weight of 560.74 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol is sourced from PubChem (CID 142470444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).