(E)-5-(6-aminopurin-9-yl)pent-3-en-2-one

C10H11N5O — CID 71531295

IUPAC(E)-5-(6-aminopurin-9-yl)pent-3-en-2-one
SMILESCC(=O)/C=C/Cn1cnc2c(N)ncnc21
InChIInChI=1S/C10H11N5O/c1-7(16)3-2-4-15-6-14-8-9(11)12-5-13-10(8)15/h2-3,5-6H,4H2,1H3,(H2,11,12,13)/b3-2+
InChIKeyKBKPAZGYESPHRN-NSCUHMNNSA-N
MW217.23 g/mol
LogP0.55
Rot. Bonds3

About (E)-5-(6-aminopurin-9-yl)pent-3-en-2-one

(E)-5-(6-aminopurin-9-yl)pent-3-en-2-one (PubChem CID 71531295) has the molecular formula C10H11N5O and a molecular weight of 217.23 g/mol. Its IUPAC name is (E)-5-(6-aminopurin-9-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(6-aminopurin-9-yl)pent-3-en-2-one
PubChem CID71531295
Molecular FormulaC10H11N5O
Molecular Weight217.23 g/mol
Exact Mass217.10
IUPAC Name(E)-5-(6-aminopurin-9-yl)pent-3-en-2-one
SMILESCC(=O)/C=C/Cn1cnc2c(N)ncnc21
InChIInChI=1S/C10H11N5O/c1-7(16)3-2-4-15-6-14-8-9(11)12-5-13-10(8)15/h2-3,5-6H,4H2,1H3,(H2,11,12,13)/b3-2+
InChIKeyKBKPAZGYESPHRN-NSCUHMNNSA-N
XLogP0.55
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
9-(4-aminobut-2-enyl)purin-6-amine
CID 73233001
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
9-[(E)-4-chlorobut-2-enyl]purin-6-amine
CID 14408818
[(E)-5-(6-aminopurin-9-yl)pent-3-enyl]phosphonic acid
CID 15986887
9-(2-methoxyiminoethyl)purin-6-amine
CID 173359043
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
1-(6-aminopurin-9-yl)ethanone
CID 56662952
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
2-acetamido-3-(6-aminopurin-9-yl)propanoic acid
CID 64580913
(6-aminopurin-9-yl)methyl-trifluoroboranuide
CID 63703097
9-nonylpurin-6-amine
CID 3816519

Frequently Asked Questions

What is the IUPAC name of (E)-5-(6-aminopurin-9-yl)pent-3-en-2-one?
The IUPAC name of (E)-5-(6-aminopurin-9-yl)pent-3-en-2-one (CID 71531295) is (E)-5-(6-aminopurin-9-yl)pent-3-en-2-one.
What is the SMILES notation for (E)-5-(6-aminopurin-9-yl)pent-3-en-2-one?
The canonical SMILES for (E)-5-(6-aminopurin-9-yl)pent-3-en-2-one is CC(=O)/C=C/Cn1cnc2c(N)ncnc21.
What is the InChIKey of (E)-5-(6-aminopurin-9-yl)pent-3-en-2-one?
The InChIKey is KBKPAZGYESPHRN-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11N5O/c1-7(16)3-2-4-15-6-14-8-9(11)12-5-13-10(8)15/h2-3,5-6H,4H2,1H3,(H2,11,12,13)/b3-2+.
What are the key properties of (E)-5-(6-aminopurin-9-yl)pent-3-en-2-one?
(E)-5-(6-aminopurin-9-yl)pent-3-en-2-one has a molecular weight of 217.23 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(6-aminopurin-9-yl)pent-3-en-2-one is sourced from PubChem (CID 71531295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).