2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one

C22H30N14O4 — CID 162657093

About 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one

2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one (PubChem CID 162657093) has the molecular formula C22H30N14O4 and a molecular weight of 554.58 g/mol. Its IUPAC name is 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one
• PubChem CID: 162657093
• Molecular Formula: C22H30N14O4
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.26
• IUPAC Name: 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2CC(=O)N2CCNCCN(C(=O)Cn3cnc4c(=O)[nH]c(N)nc43)CCNCC2)c(=O)[nH]1
• InChI: InChI=1S/C22H30N14O4/c23-21-29-17-15(19(39)31-21)27-11-35(17)9-13(37)33-5-1-25-2-6-34(8-4-26-3-7-33)14(38)10-36-12-28-16-18(36)30-22(24)32-20(16)40/h11-12,25-26H,1-10H2,(H3,23,29,31,39)(H3,24,30,32,40)
• InChIKey: CNLNHPMVOIVYKU-UHFFFAOYSA-N
• XLogP: -3.73
• TPSA: 243.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	-3.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one (CID 162657093) is 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one is Nc1nc2c(ncn2CC(=O)N2CCNCCN(C(=O)Cn3cnc4c(=O)[nH]c(N)nc43)CCNCC2)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one?

The InChIKey is CNLNHPMVOIVYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N14O4/c23-21-29-17-15(19(39)31-21)27-11-35(17)9-13(37)33-5-1-25-2-6-34(8-4-26-3-7-33)14(38)10-36-12-28-16-18(36)30-22(24)32-20(16)40/h11-12,25-26H,1-10H2,(H3,23,29,31,39)(H3,24,30,32,40).

What are the key properties of 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one?

2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one has a molecular weight of 554.58 g/mol, XLogP of -3.73, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one is sourced from PubChem (CID 162657093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).