2-[1-[2-amino-7-(naphthalen-2-ylmethyl)-6-oxopurin-3-yl]ethyl]anthracene-9,10-dione

C32H23N5O3 — CID 70245654

IUPAC2-[1-[2-amino-7-(naphthalen-2-ylmethyl)-6-oxopurin-3-yl]ethyl]anthracene-9,10-dione
SMILESCC(c1ccc2c(c1)C(=O)c1ccccc1C2=O)n1c(N)nc(=O)c2c1ncn2Cc1ccc2ccccc2c1
InChIInChI=1S/C32H23N5O3/c1-18(21-12-13-25-26(15-21)29(39)24-9-5-4-8-23(24)28(25)38)37-30-27(31(40)35-32(37)33)36(17-34-30)16-19-10-11-20-6-2-3-7-22(20)14-19/h2-15,17-18H,16H2,1H3,(H2,33,35,40)
InChIKeyAQXWYOGVCAEYDC-UHFFFAOYSA-N
MW525.57 g/mol
LogP4.76
Rot. Bonds4

About 2-[1-[2-amino-7-(naphthalen-2-ylmethyl)-6-oxopurin-3-yl]ethyl]anthracene-9,10-dione

2-[1-[2-amino-7-(naphthalen-2-ylmethyl)-6-oxopurin-3-yl]ethyl]anthracene-9,10-dione (PubChem CID 70245654) has the molecular formula C32H23N5O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is 2-[1-[2-amino-7-(naphthalen-2-ylmethyl)-6-oxopurin-3-yl]ethyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[1-[2-amino-7-(naphthalen-2-ylmethyl)-6-oxopurin-3-yl]ethyl]anthracene-9,10-dione
PubChem CID70245654
Molecular FormulaC32H23N5O3
Molecular Weight525.57 g/mol
Exact Mass525.18
IUPAC Name2-[1-[2-amino-7-(naphthalen-2-ylmethyl)-6-oxopurin-3-yl]ethyl]anthracene-9,10-dione
SMILESCC(c1ccc2c(c1)C(=O)c1ccccc1C2=O)n1c(N)nc(=O)c2c1ncn2Cc1ccc2ccccc2c1
InChIInChI=1S/C32H23N5O3/c1-18(21-12-13-25-26(15-21)29(39)24-9-5-4-8-23(24)28(25)38)37-30-27(31(40)35-32(37)33)36(17-34-30)16-19-10-11-20-6-2-3-7-22(20)14-19/h2-15,17-18H,16H2,1H3,(H2,33,35,40)
InChIKeyAQXWYOGVCAEYDC-UHFFFAOYSA-N
XLogP4.76
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[1-[2-amino-7-(naphthalen-2-ylmethyl)-6-oxopurin-3-yl]ethyl]anthracene-9,10-dione?
The IUPAC name of 2-[1-[2-amino-7-(naphthalen-2-ylmethyl)-6-oxopurin-3-yl]ethyl]anthracene-9,10-dione (CID 70245654) is 2-[1-[2-amino-7-(naphthalen-2-ylmethyl)-6-oxopurin-3-yl]ethyl]anthracene-9,10-dione.
What is the SMILES notation for 2-[1-[2-amino-7-(naphthalen-2-ylmethyl)-6-oxopurin-3-yl]ethyl]anthracene-9,10-dione?
The canonical SMILES for 2-[1-[2-amino-7-(naphthalen-2-ylmethyl)-6-oxopurin-3-yl]ethyl]anthracene-9,10-dione is CC(c1ccc2c(c1)C(=O)c1ccccc1C2=O)n1c(N)nc(=O)c2c1ncn2Cc1ccc2ccccc2c1.
What is the InChIKey of 2-[1-[2-amino-7-(naphthalen-2-ylmethyl)-6-oxopurin-3-yl]ethyl]anthracene-9,10-dione?
The InChIKey is AQXWYOGVCAEYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N5O3/c1-18(21-12-13-25-26(15-21)29(39)24-9-5-4-8-23(24)28(25)38)37-30-27(31(40)35-32(37)33)36(17-34-30)16-19-10-11-20-6-2-3-7-22(20)14-19/h2-15,17-18H,16H2,1H3,(H2,33,35,40).
What are the key properties of 2-[1-[2-amino-7-(naphthalen-2-ylmethyl)-6-oxopurin-3-yl]ethyl]anthracene-9,10-dione?
2-[1-[2-amino-7-(naphthalen-2-ylmethyl)-6-oxopurin-3-yl]ethyl]anthracene-9,10-dione has a molecular weight of 525.57 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-amino-7-(naphthalen-2-ylmethyl)-6-oxopurin-3-yl]ethyl]anthracene-9,10-dione is sourced from PubChem (CID 70245654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).