2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one

C9H11N5O2 — CID 137182486

IUPAC2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one
SMILESC=CCOCn1cnc2nc(N)[nH]c(=O)c21
InChIInChI=1S/C9H11N5O2/c1-2-3-16-5-14-4-11-7-6(14)8(15)13-9(10)12-7/h2,4H,1,3,5H2,(H3,10,12,13,15)
InChIKeyFFDCOZWCFKYCSA-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.14
Rot. Bonds4

About 2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one

2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one (PubChem CID 137182486) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one
PubChem CID137182486
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one
SMILESC=CCOCn1cnc2nc(N)[nH]c(=O)c21
InChIInChI=1S/C9H11N5O2/c1-2-3-16-5-14-4-11-7-6(14)8(15)13-9(10)12-7/h2,4H,1,3,5H2,(H3,10,12,13,15)
InChIKeyFFDCOZWCFKYCSA-UHFFFAOYSA-N
XLogP-0.14
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135429910
2-amino-7-[(1-amino-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one
CID 135779127
2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one
CID 135474619
methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate
CID 136707556
2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid
CID 135542239
2-[(2-amino-6-oxo-1H-purin-7-yl)methoxy]ethoxy-N,N-dipropylphosphonamidic acid
CID 137205977
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-1,7-dihydropurin-6-one;2-amino-7-ethyl-1H-purin-6-one
CID 160674517
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-amino-7-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-1H-purin-6-one
CID 135488878

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one?
The IUPAC name of 2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one (CID 137182486) is 2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one is C=CCOCn1cnc2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one?
The InChIKey is FFDCOZWCFKYCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-2-3-16-5-14-4-11-7-6(14)8(15)13-9(10)12-7/h2,4H,1,3,5H2,(H3,10,12,13,15).
What are the key properties of 2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one?
2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one has a molecular weight of 221.22 g/mol, XLogP of -0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(prop-2-enoxymethyl)-1H-purin-6-one is sourced from PubChem (CID 137182486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).