N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide

C18H20N10O6 — CID 169440039

About N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide

N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide (PubChem CID 169440039) has the molecular formula C18H20N10O6 and a molecular weight of 472.42 g/mol. Its IUPAC name is N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
• PubChem CID: 169440039
• Molecular Formula: C18H20N10O6
• Molecular Weight: 472.42 g/mol
• Exact Mass: 472.16
• IUPAC Name: N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2c(ncn2COCCOCn2cnc3c(=O)[nH]c(NC(C)=O)nc32)c(=O)[nH]1
• InChI: InChI=1S/C18H20N10O6/c1-9(29)21-17-23-13-11(15(31)25-17)19-5-27(13)7-33-3-4-34-8-28-6-20-12-14(28)24-18(22-10(2)30)26-16(12)32/h5-6H,3-4,7-8H2,1-2H3,(H2,21,23,25,29,31)(H2,22,24,26,30,32)
• InChIKey: LWEOEZYJXDPGTN-UHFFFAOYSA-N
• XLogP: -0.88
• TPSA: 203.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.42
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide?

The IUPAC name of N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide (CID 169440039) is N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide.

What is the SMILES notation for N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide?

The canonical SMILES for N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide is CC(=O)Nc1nc2c(ncn2COCCOCn2cnc3c(=O)[nH]c(NC(C)=O)nc32)c(=O)[nH]1.

What is the InChIKey of N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide?

The InChIKey is LWEOEZYJXDPGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N10O6/c1-9(29)21-17-23-13-11(15(31)25-17)19-5-27(13)7-33-3-4-34-8-28-6-20-12-14(28)24-18(22-10(2)30)26-16(12)32/h5-6H,3-4,7-8H2,1-2H3,(H2,21,23,25,29,31)(H2,22,24,26,30,32).

What are the key properties of N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide?

N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide has a molecular weight of 472.42 g/mol, XLogP of -0.88, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide is sourced from PubChem (CID 169440039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).