2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one

C10H13N5O — CID 135474619

IUPAC2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one
SMILESCC/C=C/Cn1cnc2nc(N)[nH]c(=O)c21
InChIInChI=1S/C10H13N5O/c1-2-3-4-5-15-6-12-8-7(15)9(16)14-10(11)13-8/h3-4,6H,2,5H2,1H3,(H3,11,13,14,16)/b4-3+
InChIKeyWCKVHEWOJFUMDI-ONEGZZNKSA-N
MW219.25 g/mol
LogP0.67
Rot. Bonds3

About 2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one

2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one (PubChem CID 135474619) has the molecular formula C10H13N5O and a molecular weight of 219.25 g/mol. Its IUPAC name is 2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one
PubChem CID135474619
Molecular FormulaC10H13N5O
Molecular Weight219.25 g/mol
Exact Mass219.11
IUPAC Name2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one
SMILESCC/C=C/Cn1cnc2nc(N)[nH]c(=O)c21
InChIInChI=1S/C10H13N5O/c1-2-3-4-5-15-6-12-8-7(15)9(16)14-10(11)13-8/h3-4,6H,2,5H2,1H3,(H3,11,13,14,16)/b4-3+
InChIKeyWCKVHEWOJFUMDI-ONEGZZNKSA-N
XLogP0.67
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1,7-dihydropurin-6-one;2-amino-7-ethyl-1H-purin-6-one
CID 160674517
2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one
CID 137182486
methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate
CID 136707556
2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135405774
2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
CID 135845144
2-amino-7-propan-2-yl-1H-purin-6-one
CID 135618536
2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135429910
2-amino-7-hydroxy-1H-purin-6-one;hydrobromide
CID 135666783
[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid
CID 169006312
2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid
CID 135542239
2-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one
CID 135488878
2-[(2-amino-6-oxo-1H-purin-7-yl)methoxy]ethoxy-N,N-dipropylphosphonamidic acid
CID 137205977

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one?
The IUPAC name of 2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one (CID 135474619) is 2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one is CC/C=C/Cn1cnc2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one?
The InChIKey is WCKVHEWOJFUMDI-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H13N5O/c1-2-3-4-5-15-6-12-8-7(15)9(16)14-10(11)13-8/h3-4,6H,2,5H2,1H3,(H3,11,13,14,16)/b4-3+.
What are the key properties of 2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one?
2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one has a molecular weight of 219.25 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one is sourced from PubChem (CID 135474619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).