2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione

C12H17N5O2 — CID 135503541

IUPAC2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione
SMILESC=CCn1c(=O)n(CCCC)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C12H17N5O2/c1-3-5-7-17-9-8(10(18)15-11(13)14-9)16(6-4-2)12(17)19/h4H,2-3,5-7H2,1H3,(H3,13,14,15,18)
InChIKeyNNNPBPBLPBYRBJ-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.45
Rot. Bonds5

About 2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione

2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione (PubChem CID 135503541) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione
PubChem CID135503541
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione
SMILESC=CCn1c(=O)n(CCCC)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C12H17N5O2/c1-3-5-7-17-9-8(10(18)15-11(13)14-9)16(6-4-2)12(17)19/h4H,2-3,5-7H2,1H3,(H3,13,14,15,18)
InChIKeyNNNPBPBLPBYRBJ-UHFFFAOYSA-N
XLogP0.45
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione?
The IUPAC name of 2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione (CID 135503541) is 2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione.
What is the SMILES notation for 2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione?
The canonical SMILES for 2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione is C=CCn1c(=O)n(CCCC)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione?
The InChIKey is NNNPBPBLPBYRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-3-5-7-17-9-8(10(18)15-11(13)14-9)16(6-4-2)12(17)19/h4H,2-3,5-7H2,1H3,(H3,13,14,15,18).
What are the key properties of 2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione?
2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione has a molecular weight of 263.30 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione is sourced from PubChem (CID 135503541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).