2-[(6-aminopurin-9-yl)methyl]-3-phenylchromen-4-one

C21H15N5O2 — CID 58269152

IUPAC2-[(6-aminopurin-9-yl)methyl]-3-phenylchromen-4-one
SMILESNc1ncnc2c1ncn2Cc1oc2ccccc2c(=O)c1-c1ccccc1
InChIInChI=1S/C21H15N5O2/c22-20-18-21(24-11-23-20)26(12-25-18)10-16-17(13-6-2-1-3-7-13)19(27)14-8-4-5-9-15(14)28-16/h1-9,11-12H,10H2,(H2,22,23,24)
InChIKeyMJUTUKAHFNMZCJ-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.23
Rot. Bonds3

About 2-[(6-aminopurin-9-yl)methyl]-3-phenylchromen-4-one

2-[(6-aminopurin-9-yl)methyl]-3-phenylchromen-4-one (PubChem CID 58269152) has the molecular formula C21H15N5O2 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[(6-aminopurin-9-yl)methyl]-3-phenylchromen-4-one.

Molecular Properties

Compound Name2-[(6-aminopurin-9-yl)methyl]-3-phenylchromen-4-one
PubChem CID58269152
Molecular FormulaC21H15N5O2
Molecular Weight369.38 g/mol
Exact Mass369.12
IUPAC Name2-[(6-aminopurin-9-yl)methyl]-3-phenylchromen-4-one
SMILESNc1ncnc2c1ncn2Cc1oc2ccccc2c(=O)c1-c1ccccc1
InChIInChI=1S/C21H15N5O2/c22-20-18-21(24-11-23-20)26(12-25-18)10-16-17(13-6-2-1-3-7-13)19(27)14-8-4-5-9-15(14)28-16/h1-9,11-12H,10H2,(H2,22,23,24)
InChIKeyMJUTUKAHFNMZCJ-UHFFFAOYSA-N
XLogP3.23
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-aminopurin-9-yl)methyl]-3-phenylchromen-4-one?
The IUPAC name of 2-[(6-aminopurin-9-yl)methyl]-3-phenylchromen-4-one (CID 58269152) is 2-[(6-aminopurin-9-yl)methyl]-3-phenylchromen-4-one.
What is the SMILES notation for 2-[(6-aminopurin-9-yl)methyl]-3-phenylchromen-4-one?
The canonical SMILES for 2-[(6-aminopurin-9-yl)methyl]-3-phenylchromen-4-one is Nc1ncnc2c1ncn2Cc1oc2ccccc2c(=O)c1-c1ccccc1.
What is the InChIKey of 2-[(6-aminopurin-9-yl)methyl]-3-phenylchromen-4-one?
The InChIKey is MJUTUKAHFNMZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2/c22-20-18-21(24-11-23-20)26(12-25-18)10-16-17(13-6-2-1-3-7-13)19(27)14-8-4-5-9-15(14)28-16/h1-9,11-12H,10H2,(H2,22,23,24).
What are the key properties of 2-[(6-aminopurin-9-yl)methyl]-3-phenylchromen-4-one?
2-[(6-aminopurin-9-yl)methyl]-3-phenylchromen-4-one has a molecular weight of 369.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-aminopurin-9-yl)methyl]-3-phenylchromen-4-one is sourced from PubChem (CID 58269152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).