6-amino-9-(azetidin-3-yl)-7H-purin-8-one;tert-butyl formate

C13H20N6O3 — CID 174684273

IUPAC6-amino-9-(azetidin-3-yl)-7H-purin-8-one;tert-butyl formate
SMILESCC(C)(C)OC=O.Nc1ncnc2c1[nH]c(=O)n2C1CNC1
InChIInChI=1S/C8H10N6O.C5H10O2/c9-6-5-7(12-3-11-6)14(8(15)13-5)4-1-10-2-4;1-5(2,3)7-4-6/h3-4,10H,1-2H2,(H,13,15)(H2,9,11,12);4H,1-3H3
InChIKeyXNPVFHDGTFSNCU-UHFFFAOYSA-N
MW308.34 g/mol
LogP-0.20
Rot. Bonds2

About 6-amino-9-(azetidin-3-yl)-7H-purin-8-one;tert-butyl formate

6-amino-9-(azetidin-3-yl)-7H-purin-8-one;tert-butyl formate (PubChem CID 174684273) has the molecular formula C13H20N6O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 6-amino-9-(azetidin-3-yl)-7H-purin-8-one;tert-butyl formate.

Molecular Properties

Compound Name6-amino-9-(azetidin-3-yl)-7H-purin-8-one;tert-butyl formate
PubChem CID174684273
Molecular FormulaC13H20N6O3
Molecular Weight308.34 g/mol
Exact Mass308.16
IUPAC Name6-amino-9-(azetidin-3-yl)-7H-purin-8-one;tert-butyl formate
SMILESCC(C)(C)OC=O.Nc1ncnc2c1[nH]c(=O)n2C1CNC1
InChIInChI=1S/C8H10N6O.C5H10O2/c9-6-5-7(12-3-11-6)14(8(15)13-5)4-1-10-2-4;1-5(2,3)7-4-6/h3-4,10H,1-2H2,(H,13,15)(H2,9,11,12);4H,1-3H3
InChIKeyXNPVFHDGTFSNCU-UHFFFAOYSA-N
XLogP-0.20
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-(azetidin-3-yl)-7H-purin-8-one;tert-butyl formate?
The IUPAC name of 6-amino-9-(azetidin-3-yl)-7H-purin-8-one;tert-butyl formate (CID 174684273) is 6-amino-9-(azetidin-3-yl)-7H-purin-8-one;tert-butyl formate.
What is the SMILES notation for 6-amino-9-(azetidin-3-yl)-7H-purin-8-one;tert-butyl formate?
The canonical SMILES for 6-amino-9-(azetidin-3-yl)-7H-purin-8-one;tert-butyl formate is CC(C)(C)OC=O.Nc1ncnc2c1[nH]c(=O)n2C1CNC1.
What is the InChIKey of 6-amino-9-(azetidin-3-yl)-7H-purin-8-one;tert-butyl formate?
The InChIKey is XNPVFHDGTFSNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O.C5H10O2/c9-6-5-7(12-3-11-6)14(8(15)13-5)4-1-10-2-4;1-5(2,3)7-4-6/h3-4,10H,1-2H2,(H,13,15)(H2,9,11,12);4H,1-3H3.
What are the key properties of 6-amino-9-(azetidin-3-yl)-7H-purin-8-one;tert-butyl formate?
6-amino-9-(azetidin-3-yl)-7H-purin-8-one;tert-butyl formate has a molecular weight of 308.34 g/mol, XLogP of -0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-(azetidin-3-yl)-7H-purin-8-one;tert-butyl formate is sourced from PubChem (CID 174684273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).