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

C9H13N5O2 — CID 153282992

IUPAC2-amino-7-butyl-1,9-dihydropurine-6,8-dione
SMILESCCCCn1c(=O)[nH]c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C9H13N5O2/c1-2-3-4-14-5-6(12-9(14)16)11-8(10)13-7(5)15/h2-4H2,1H3,(H4,10,11,12,13,15,16)
InChIKeyUSBGITHBUGITRA-UHFFFAOYSA-N
MW223.24 g/mol
LogP-0.20
Rot. Bonds3

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

2-amino-7-butyl-1,9-dihydropurine-6,8-dione (PubChem CID 153282992) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 2-amino-7-butyl-1,9-dihydropurine-6,8-dione.

Molecular Properties

Compound Name2-amino-7-butyl-1,9-dihydropurine-6,8-dione
PubChem CID153282992
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name2-amino-7-butyl-1,9-dihydropurine-6,8-dione
SMILESCCCCn1c(=O)[nH]c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C9H13N5O2/c1-2-3-4-14-5-6(12-9(14)16)11-8(10)13-7(5)15/h2-4H2,1H3,(H4,10,11,12,13,15,16)
InChIKeyUSBGITHBUGITRA-UHFFFAOYSA-N
XLogP-0.20
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-butyl-1,9-dihydropurine-6,8-dione?
The IUPAC name of 2-amino-7-butyl-1,9-dihydropurine-6,8-dione (CID 153282992) is 2-amino-7-butyl-1,9-dihydropurine-6,8-dione.
What is the SMILES notation for 2-amino-7-butyl-1,9-dihydropurine-6,8-dione?
The canonical SMILES for 2-amino-7-butyl-1,9-dihydropurine-6,8-dione is CCCCn1c(=O)[nH]c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-7-butyl-1,9-dihydropurine-6,8-dione?
The InChIKey is USBGITHBUGITRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-2-3-4-14-5-6(12-9(14)16)11-8(10)13-7(5)15/h2-4H2,1H3,(H4,10,11,12,13,15,16).
What are the key properties of 2-amino-7-butyl-1,9-dihydropurine-6,8-dione?
2-amino-7-butyl-1,9-dihydropurine-6,8-dione has a molecular weight of 223.24 g/mol, XLogP of -0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-butyl-1,9-dihydropurine-6,8-dione is sourced from PubChem (CID 153282992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).