3-[(6-aminopurin-9-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione

C20H13N5O4 — CID 51039515

IUPAC3-[(6-aminopurin-9-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione
SMILESNc1ncnc2c1ncn2Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C20H13N5O4/c21-19-16-20(23-7-22-19)25(8-24-16)6-9-4-11-15(13(27)5-9)18(29)14-10(17(11)28)2-1-3-12(14)26/h1-5,7-8,26-27H,6H2,(H2,21,22,23)
InChIKeyNVOKEWPMAWELFN-UHFFFAOYSA-N
MW387.36 g/mol
LogP1.64
Rot. Bonds2

About 3-[(6-aminopurin-9-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione

3-[(6-aminopurin-9-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione (PubChem CID 51039515) has the molecular formula C20H13N5O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is 3-[(6-aminopurin-9-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-[(6-aminopurin-9-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione
PubChem CID51039515
Molecular FormulaC20H13N5O4
Molecular Weight387.36 g/mol
Exact Mass387.10
IUPAC Name3-[(6-aminopurin-9-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione
SMILESNc1ncnc2c1ncn2Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C20H13N5O4/c21-19-16-20(23-7-22-19)25(8-24-16)6-9-4-11-15(13(27)5-9)18(29)14-10(17(11)28)2-1-3-12(14)26/h1-5,7-8,26-27H,6H2,(H2,21,22,23)
InChIKeyNVOKEWPMAWELFN-UHFFFAOYSA-N
XLogP1.64
TPSA144.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-aminopurin-9-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 3-[(6-aminopurin-9-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione (CID 51039515) is 3-[(6-aminopurin-9-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 3-[(6-aminopurin-9-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 3-[(6-aminopurin-9-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione is Nc1ncnc2c1ncn2Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 3-[(6-aminopurin-9-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione?
The InChIKey is NVOKEWPMAWELFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O4/c21-19-16-20(23-7-22-19)25(8-24-16)6-9-4-11-15(13(27)5-9)18(29)14-10(17(11)28)2-1-3-12(14)26/h1-5,7-8,26-27H,6H2,(H2,21,22,23).
What are the key properties of 3-[(6-aminopurin-9-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione?
3-[(6-aminopurin-9-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione has a molecular weight of 387.36 g/mol, XLogP of 1.64, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-aminopurin-9-yl)methyl]-1,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 51039515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).