2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one

C14H14N8O2 — CID 137190272

IUPAC2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(CCCCc2nc3nc[nH]c3c(=O)[nH]2)nc2nc[nH]c12
InChIInChI=1S/C14H14N8O2/c23-13-9-11(17-5-15-9)19-7(21-13)3-1-2-4-8-20-12-10(14(24)22-8)16-6-18-12/h5-6H,1-4H2,(H2,15,17,19,21,23)(H2,16,18,20,22,24)
InChIKeyKZHPNBCJOLRAPP-UHFFFAOYSA-N
MW326.32 g/mol
LogP0.17
Rot. Bonds5

About 2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one

2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one (PubChem CID 137190272) has the molecular formula C14H14N8O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one
PubChem CID137190272
Molecular FormulaC14H14N8O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(CCCCc2nc3nc[nH]c3c(=O)[nH]2)nc2nc[nH]c12
InChIInChI=1S/C14H14N8O2/c23-13-9-11(17-5-15-9)19-7(21-13)3-1-2-4-8-20-12-10(14(24)22-8)16-6-18-12/h5-6H,1-4H2,(H2,15,17,19,21,23)(H2,16,18,20,22,24)
InChIKeyKZHPNBCJOLRAPP-UHFFFAOYSA-N
XLogP0.17
TPSA148.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(methoxymethyl)-1,7-dihydropurin-6-one
CID 150327797
sodium 6-oxo-1,7-dihydropurine-2-thiolate
CID 135547004
1,7-dihydropurin-6-one
CID 135546991
2-chloro-1,7-dihydropurin-6-one
CID 160598455
2-chloro-1,7-dihydropurin-6-one
CID 135421792
2-methyl-1,7-dihydropurin-6-one
CID 135449674
azane;1,7-dihydropurin-6-one
CID 158320966
2-amino-1,7-dihydropurin-6-one;dihydrochloride
CID 140978979
CID 135997841
CID 135997841
magnesium;2-amino-1,7-dihydropurin-6-one;dichloride
CID 174866452
bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide
CID 135724792
2-amino-1,7-dihydropurin-6-one;copper;dihydrate
CID 139263394

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one (CID 137190272) is 2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one is O=c1[nH]c(CCCCc2nc3nc[nH]c3c(=O)[nH]2)nc2nc[nH]c12.
What is the InChIKey of 2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one?
The InChIKey is KZHPNBCJOLRAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N8O2/c23-13-9-11(17-5-15-9)19-7(21-13)3-1-2-4-8-20-12-10(14(24)22-8)16-6-18-12/h5-6H,1-4H2,(H2,15,17,19,21,23)(H2,16,18,20,22,24).
What are the key properties of 2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one?
2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one has a molecular weight of 326.32 g/mol, XLogP of 0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one is sourced from PubChem (CID 137190272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).