2-amino-9-prop-2-enoyl-1H-purin-6-one

C8H7N5O2 — CID 175161679

IUPAC2-amino-9-prop-2-enoyl-1H-purin-6-one
SMILESC=CC(=O)n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C8H7N5O2/c1-2-4(14)13-3-10-5-6(13)11-8(9)12-7(5)15/h2-3H,1H2,(H3,9,11,12,15)
InChIKeyKAOWRJDMYWIMRT-UHFFFAOYSA-N
MW205.18 g/mol
LogP-0.47
Rot. Bonds1

About 2-amino-9-prop-2-enoyl-1H-purin-6-one

2-amino-9-prop-2-enoyl-1H-purin-6-one (PubChem CID 175161679) has the molecular formula C8H7N5O2 and a molecular weight of 205.18 g/mol. Its IUPAC name is 2-amino-9-prop-2-enoyl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-prop-2-enoyl-1H-purin-6-one
PubChem CID175161679
Molecular FormulaC8H7N5O2
Molecular Weight205.18 g/mol
Exact Mass205.06
IUPAC Name2-amino-9-prop-2-enoyl-1H-purin-6-one
SMILESC=CC(=O)n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C8H7N5O2/c1-2-4(14)13-3-10-5-6(13)11-8(9)12-7(5)15/h2-3H,1H2,(H3,9,11,12,15)
InChIKeyKAOWRJDMYWIMRT-UHFFFAOYSA-N
XLogP-0.47
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 5-0.47
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-9-(2,4-dichlorobenzoyl)-1H-purin-6-one
CID 135416496
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate
CID 135763277
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one
CID 136669333
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904
2-amino-9-(3-aminoprop-2-enyl)-1H-purin-6-one
CID 173024562
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-(1-hydroxypropyl)-1H-purin-6-one
CID 137154787
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-prop-2-enoyl-1H-purin-6-one?
The IUPAC name of 2-amino-9-prop-2-enoyl-1H-purin-6-one (CID 175161679) is 2-amino-9-prop-2-enoyl-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-prop-2-enoyl-1H-purin-6-one?
The canonical SMILES for 2-amino-9-prop-2-enoyl-1H-purin-6-one is C=CC(=O)n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-prop-2-enoyl-1H-purin-6-one?
The InChIKey is KAOWRJDMYWIMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O2/c1-2-4(14)13-3-10-5-6(13)11-8(9)12-7(5)15/h2-3H,1H2,(H3,9,11,12,15).
What are the key properties of 2-amino-9-prop-2-enoyl-1H-purin-6-one?
2-amino-9-prop-2-enoyl-1H-purin-6-one has a molecular weight of 205.18 g/mol, XLogP of -0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-prop-2-enoyl-1H-purin-6-one is sourced from PubChem (CID 175161679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).