7-butyl-2-(methylamino)-1,9-dihydropurine-6,8-dione

C10H15N5O2 — CID 153368119

IUPAC7-butyl-2-(methylamino)-1,9-dihydropurine-6,8-dione
SMILESCCCCn1c(=O)[nH]c2nc(NC)[nH]c(=O)c21
InChIInChI=1S/C10H15N5O2/c1-3-4-5-15-6-7(13-10(15)17)12-9(11-2)14-8(6)16/h3-5H2,1-2H3,(H3,11,12,13,14,16,17)
InChIKeyZVJOTKNROGXSMS-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.25
Rot. Bonds4

About 7-butyl-2-(methylamino)-1,9-dihydropurine-6,8-dione

7-butyl-2-(methylamino)-1,9-dihydropurine-6,8-dione (PubChem CID 153368119) has the molecular formula C10H15N5O2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 7-butyl-2-(methylamino)-1,9-dihydropurine-6,8-dione.

Molecular Properties

Compound Name7-butyl-2-(methylamino)-1,9-dihydropurine-6,8-dione
PubChem CID153368119
Molecular FormulaC10H15N5O2
Molecular Weight237.26 g/mol
Exact Mass237.12
IUPAC Name7-butyl-2-(methylamino)-1,9-dihydropurine-6,8-dione
SMILESCCCCn1c(=O)[nH]c2nc(NC)[nH]c(=O)c21
InChIInChI=1S/C10H15N5O2/c1-3-4-5-15-6-7(13-10(15)17)12-9(11-2)14-8(6)16/h3-5H2,1-2H3,(H3,11,12,13,14,16,17)
InChIKeyZVJOTKNROGXSMS-UHFFFAOYSA-N
XLogP0.25
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-2-(methylamino)-1,9-dihydropurine-6,8-dione?
The IUPAC name of 7-butyl-2-(methylamino)-1,9-dihydropurine-6,8-dione (CID 153368119) is 7-butyl-2-(methylamino)-1,9-dihydropurine-6,8-dione.
What is the SMILES notation for 7-butyl-2-(methylamino)-1,9-dihydropurine-6,8-dione?
The canonical SMILES for 7-butyl-2-(methylamino)-1,9-dihydropurine-6,8-dione is CCCCn1c(=O)[nH]c2nc(NC)[nH]c(=O)c21.
What is the InChIKey of 7-butyl-2-(methylamino)-1,9-dihydropurine-6,8-dione?
The InChIKey is ZVJOTKNROGXSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2/c1-3-4-5-15-6-7(13-10(15)17)12-9(11-2)14-8(6)16/h3-5H2,1-2H3,(H3,11,12,13,14,16,17).
What are the key properties of 7-butyl-2-(methylamino)-1,9-dihydropurine-6,8-dione?
7-butyl-2-(methylamino)-1,9-dihydropurine-6,8-dione has a molecular weight of 237.26 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-2-(methylamino)-1,9-dihydropurine-6,8-dione is sourced from PubChem (CID 153368119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).