7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one

C17H15N5O3 — CID 3074200

IUPAC7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCCn3cnc4c(N)ncnc43)ccc12
InChIInChI=1S/C17H15N5O3/c1-10-6-14(23)25-13-7-11(2-3-12(10)13)24-5-4-22-9-21-15-16(18)19-8-20-17(15)22/h2-3,6-9H,4-5H2,1H3,(H2,18,19,20)
InChIKeyIUEOQCOSHBIKAF-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.90
Rot. Bonds4

About 7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one

7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one (PubChem CID 3074200) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one
PubChem CID3074200
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCCn3cnc4c(N)ncnc43)ccc12
InChIInChI=1S/C17H15N5O3/c1-10-6-14(23)25-13-7-11(2-3-12(10)13)24-5-4-22-9-21-15-16(18)19-8-20-17(15)22/h2-3,6-9H,4-5H2,1H3,(H2,18,19,20)
InChIKeyIUEOQCOSHBIKAF-UHFFFAOYSA-N
XLogP1.90
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-7-[(E)-5-(6-pyrrolidin-1-ylpurin-9-yl)pent-2-enoxy]chromen-2-one
CID 155563421
9-[2-(4-ethoxyphenoxy)ethyl]purin-6-amine;hydrochloride
CID 126459868
4-methyl-7-[4-(1,2,4-triazol-1-yl)butoxy]chromen-2-one
CID 53320472
7-(2-imidazol-1-ylethoxy)-4-methylchromen-2-one
CID 3074198
4-methyl-6-[(E)-6-(6-piperidin-1-ylpurin-9-yl)hex-3-enoxy]chromen-2-one
CID 71816344
4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one
CID 53320470
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile
CID 60673473
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate
CID 166523791
4-amino-7-butoxychromen-2-one
CID 175494716
6-butoxy-4-methylchromen-2-one
CID 91726871

Frequently Asked Questions

What is the IUPAC name of 7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one (CID 3074200) is 7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCCn3cnc4c(N)ncnc43)ccc12.
What is the InChIKey of 7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one?
The InChIKey is IUEOQCOSHBIKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-10-6-14(23)25-13-7-11(2-3-12(10)13)24-5-4-22-9-21-15-16(18)19-8-20-17(15)22/h2-3,6-9H,4-5H2,1H3,(H2,18,19,20).
What are the key properties of 7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one?
7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one has a molecular weight of 337.34 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 3074200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).