2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one

C9H9N5O2 — CID 139915497

IUPAC2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one
SMILESC=C(C)C(=O)n1cnc2nc(N)[nH]c(=O)c21
InChIInChI=1S/C9H9N5O2/c1-4(2)8(16)14-3-11-6-5(14)7(15)13-9(10)12-6/h3H,1H2,2H3,(H3,10,12,13,15)
InChIKeyKSDWOBJZGHYUSV-UHFFFAOYSA-N
MW219.20 g/mol
LogP-0.08
Rot. Bonds1

About 2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one

2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one (PubChem CID 139915497) has the molecular formula C9H9N5O2 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one
PubChem CID139915497
Molecular FormulaC9H9N5O2
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Name2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one
SMILESC=C(C)C(=O)n1cnc2nc(N)[nH]c(=O)c21
InChIInChI=1S/C9H9N5O2/c1-4(2)8(16)14-3-11-6-5(14)7(15)13-9(10)12-6/h3H,1H2,2H3,(H3,10,12,13,15)
InChIKeyKSDWOBJZGHYUSV-UHFFFAOYSA-N
XLogP-0.08
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-7-hydroxy-1H-purin-6-one;hydrobromide
CID 135666783
2-amino-7-propan-2-yl-1H-purin-6-one
CID 135618536
methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate
CID 136707556
N-(7-acetyl-6-oxo-1H-purin-2-yl)acetamide
CID 135533212
2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one
CID 135474619
2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one
CID 137182486
[6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid
CID 135503760
(2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid
CID 135526601
2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135429910
2-amino-1,7-dihydropurin-6-one;2-amino-7-ethyl-1H-purin-6-one
CID 160674517
2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135405774
methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate
CID 135743909

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one?
The IUPAC name of 2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one (CID 139915497) is 2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one is C=C(C)C(=O)n1cnc2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one?
The InChIKey is KSDWOBJZGHYUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2/c1-4(2)8(16)14-3-11-6-5(14)7(15)13-9(10)12-6/h3H,1H2,2H3,(H3,10,12,13,15).
What are the key properties of 2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one?
2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one has a molecular weight of 219.20 g/mol, XLogP of -0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one is sourced from PubChem (CID 139915497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).