2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

C26H25BrN5O8P — CID 137014056

About 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 137014056) has the molecular formula C26H25BrN5O8P and a molecular weight of 646.39 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methylphenyl)-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-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 137014056
• Molecular Formula: C26H25BrN5O8P
• Molecular Weight: 646.39 g/mol
• Exact Mass: 645.06
• IUPAC Name: 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: Cc1ccc(-c2oc(=O)oc2COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1
• InChI: InChI=1S/C26H25BrN5O8P/c1-16-5-7-18(8-6-16)22-20(39-26(34)40-22)13-38-41(35,37-12-17-3-2-4-19(27)11-17)15-36-10-9-32-14-29-21-23(32)30-25(28)31-24(21)33/h2-8,11,14H,9-10,12-13,15H2,1H3,(H3,28,30,31,33)
• InChIKey: RDUMBQPNTVNQOY-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 177.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.39
LogP ≤ 5	4.59
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-[[5-(4-methylphenyl)-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-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 137014056) is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methylphenyl)-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-[[5-(4-methylphenyl)-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-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is Cc1ccc(-c2oc(=O)oc2COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1.

What is the InChIKey of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The InChIKey is RDUMBQPNTVNQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN5O8P/c1-16-5-7-18(8-6-16)22-20(39-26(34)40-22)13-38-41(35,37-12-17-3-2-4-19(27)11-17)15-36-10-9-32-14-29-21-23(32)30-25(28)31-24(21)33/h2-8,11,14H,9-10,12-13,15H2,1H3,(H3,28,30,31,33).

What are the key properties of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?

2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 646.39 g/mol, XLogP of 4.59, 12 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-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137014056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).