8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine

C19H25BrN5O5P — CID 86617440

IUPAC8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine
SMILESCCOP(=O)(OCC)c1cccc(Cn2c(Br)nc3c(N)nc(OCCOC)nc32)c1
InChIInChI=1S/C19H25BrN5O5P/c1-4-29-31(26,30-5-2)14-8-6-7-13(11-14)12-25-17-15(22-18(25)20)16(21)23-19(24-17)28-10-9-27-3/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,21,23,24)
InChIKeyXAGVYSYUMJPVHW-UHFFFAOYSA-N
MW514.32 g/mol
LogP3.14
Rot. Bonds11

About 8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine

8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine (PubChem CID 86617440) has the molecular formula C19H25BrN5O5P and a molecular weight of 514.32 g/mol. Its IUPAC name is 8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine.

Molecular Properties

Compound Name8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine
PubChem CID86617440
Molecular FormulaC19H25BrN5O5P
Molecular Weight514.32 g/mol
Exact Mass513.08
IUPAC Name8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine
SMILESCCOP(=O)(OCC)c1cccc(Cn2c(Br)nc3c(N)nc(OCCOC)nc32)c1
InChIInChI=1S/C19H25BrN5O5P/c1-4-29-31(26,30-5-2)14-8-6-7-13(11-14)12-25-17-15(22-18(25)20)16(21)23-19(24-17)28-10-9-27-3/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,21,23,24)
InChIKeyXAGVYSYUMJPVHW-UHFFFAOYSA-N
XLogP3.14
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine?
The IUPAC name of 8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine (CID 86617440) is 8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine.
What is the SMILES notation for 8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine?
The canonical SMILES for 8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine is CCOP(=O)(OCC)c1cccc(Cn2c(Br)nc3c(N)nc(OCCOC)nc32)c1.
What is the InChIKey of 8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine?
The InChIKey is XAGVYSYUMJPVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN5O5P/c1-4-29-31(26,30-5-2)14-8-6-7-13(11-14)12-25-17-15(22-18(25)20)16(21)23-19(24-17)28-10-9-27-3/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,21,23,24).
What are the key properties of 8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine?
8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine has a molecular weight of 514.32 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine is sourced from PubChem (CID 86617440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).