2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

C19H19BrN5O8P — CID 137014482

About 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 137014482) has the molecular formula C19H19BrN5O8P and a molecular weight of 556.27 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 137014482
• Molecular Formula: C19H19BrN5O8P
• Molecular Weight: 556.27 g/mol
• Exact Mass: 555.02
• IUPAC Name: 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2CCOCP(=O)(OCc2cccc(Br)c2)OCc2coc(=O)o2)c(=O)[nH]1
• InChI: InChI=1S/C19H19BrN5O8P/c20-13-3-1-2-12(6-13)7-31-34(28,32-9-14-8-30-19(27)33-14)11-29-5-4-25-10-22-15-16(25)23-18(21)24-17(15)26/h1-3,6,8,10H,4-5,7,9,11H2,(H3,21,23,24,26)
• InChIKey: FVOGVHBFLVFBMY-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 177.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.27
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 137014482) is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is Nc1nc2c(ncn2CCOCP(=O)(OCc2cccc(Br)c2)OCc2coc(=O)o2)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The InChIKey is FVOGVHBFLVFBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN5O8P/c20-13-3-1-2-12(6-13)7-31-34(28,32-9-14-8-30-19(27)33-14)11-29-5-4-25-10-22-15-16(25)23-18(21)24-17(15)26/h1-3,6,8,10H,4-5,7,9,11H2,(H3,21,23,24,26).

What are the key properties of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 556.27 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137014482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).