[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate

C24H25FN5O8P — CID 136953605

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate
SMILESCc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1
InChIInChI=1S/C24H25FN5O8P/c1-16-5-7-19(8-6-16)38-24(32)35-14-37-39(33,36-12-17-3-2-4-18(25)11-17)15-34-10-9-30-13-27-20-21(30)28-23(26)29-22(20)31/h2-8,11,13H,9-10,12,14-15H2,1H3,(H3,26,28,29,31)
InChIKeyXZLPQBDISQGABN-UHFFFAOYSA-N
MW561.46 g/mol
LogP3.72
Rot. Bonds12

About [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate (PubChem CID 136953605) has the molecular formula C24H25FN5O8P and a molecular weight of 561.46 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate
PubChem CID136953605
Molecular FormulaC24H25FN5O8P
Molecular Weight561.46 g/mol
Exact Mass561.14
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate
SMILESCc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1
InChIInChI=1S/C24H25FN5O8P/c1-16-5-7-19(8-6-16)38-24(32)35-14-37-39(33,36-12-17-3-2-4-18(25)11-17)15-34-10-9-30-13-27-20-21(30)28-23(26)29-22(20)31/h2-8,11,13H,9-10,12,14-15H2,1H3,(H3,26,28,29,31)
InChIKeyXZLPQBDISQGABN-UHFFFAOYSA-N
XLogP3.72
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate (CID 136953605) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate is Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate?
The InChIKey is XZLPQBDISQGABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN5O8P/c1-16-5-7-19(8-6-16)38-24(32)35-14-37-39(33,36-12-17-3-2-4-18(25)11-17)15-34-10-9-30-13-27-20-21(30)28-23(26)29-22(20)31/h2-8,11,13H,9-10,12,14-15H2,1H3,(H3,26,28,29,31).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate has a molecular weight of 561.46 g/mol, XLogP of 3.72, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate is sourced from PubChem (CID 136953605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).