2-amino-9-tert-butyl-1,7-dihydropurine-6,8-dione

C9H13N5O2 — CID 155214716

IUPAC2-amino-9-tert-butyl-1,7-dihydropurine-6,8-dione
SMILESCC(C)(C)n1c(=O)[nH]c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C9H13N5O2/c1-9(2,3)14-5-4(11-8(14)16)6(15)13-7(10)12-5/h1-3H3,(H,11,16)(H3,10,12,13,15)
InChIKeyKAHDSFZTKZJQHC-UHFFFAOYSA-N
MW223.24 g/mol
LogP-0.25
Rot. Bonds

About 2-amino-9-tert-butyl-1,7-dihydropurine-6,8-dione

2-amino-9-tert-butyl-1,7-dihydropurine-6,8-dione (PubChem CID 155214716) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 2-amino-9-tert-butyl-1,7-dihydropurine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-tert-butyl-1,7-dihydropurine-6,8-dione
PubChem CID155214716
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name2-amino-9-tert-butyl-1,7-dihydropurine-6,8-dione
SMILESCC(C)(C)n1c(=O)[nH]c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C9H13N5O2/c1-9(2,3)14-5-4(11-8(14)16)6(15)13-7(10)12-5/h1-3H3,(H,11,16)(H3,10,12,13,15)
InChIKeyKAHDSFZTKZJQHC-UHFFFAOYSA-N
XLogP-0.25
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-tert-butyl-1,7-dihydropurine-6,8-dione?
The IUPAC name of 2-amino-9-tert-butyl-1,7-dihydropurine-6,8-dione (CID 155214716) is 2-amino-9-tert-butyl-1,7-dihydropurine-6,8-dione.
What is the SMILES notation for 2-amino-9-tert-butyl-1,7-dihydropurine-6,8-dione?
The canonical SMILES for 2-amino-9-tert-butyl-1,7-dihydropurine-6,8-dione is CC(C)(C)n1c(=O)[nH]c2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-tert-butyl-1,7-dihydropurine-6,8-dione?
The InChIKey is KAHDSFZTKZJQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-9(2,3)14-5-4(11-8(14)16)6(15)13-7(10)12-5/h1-3H3,(H,11,16)(H3,10,12,13,15).
What are the key properties of 2-amino-9-tert-butyl-1,7-dihydropurine-6,8-dione?
2-amino-9-tert-butyl-1,7-dihydropurine-6,8-dione has a molecular weight of 223.24 g/mol, XLogP of -0.25, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-tert-butyl-1,7-dihydropurine-6,8-dione is sourced from PubChem (CID 155214716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).