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

C25H27FN5O8P — CID 136953630

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate
SMILESCc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C25H27FN5O8P/c1-16-3-7-19(8-4-16)39-25(33)36-14-38-40(34,37-12-18-6-5-17(2)20(26)11-18)15-35-10-9-31-13-28-21-22(31)29-24(27)30-23(21)32/h3-8,11,13H,9-10,12,14-15H2,1-2H3,(H3,27,29,30,32)
InChIKeySKKZNSNMEJNBKU-UHFFFAOYSA-N
MW575.49 g/mol
LogP4.03
Rot. Bonds12

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate (PubChem CID 136953630) has the molecular formula C25H27FN5O8P and a molecular weight of 575.49 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate
PubChem CID136953630
Molecular FormulaC25H27FN5O8P
Molecular Weight575.49 g/mol
Exact Mass575.16
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate
SMILESCc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C25H27FN5O8P/c1-16-3-7-19(8-4-16)39-25(33)36-14-38-40(34,37-12-18-6-5-17(2)20(26)11-18)15-35-10-9-31-13-28-21-22(31)29-24(27)30-23(21)32/h3-8,11,13H,9-10,12,14-15H2,1-2H3,(H3,27,29,30,32)
InChIKeySKKZNSNMEJNBKU-UHFFFAOYSA-N
XLogP4.03
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.49
LogP ≤ 54.03
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-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate (CID 136953630) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate is Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate?
The InChIKey is SKKZNSNMEJNBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN5O8P/c1-16-3-7-19(8-4-16)39-25(33)36-14-38-40(34,37-12-18-6-5-17(2)20(26)11-18)15-35-10-9-31-13-28-21-22(31)29-24(27)30-23(21)32/h3-8,11,13H,9-10,12,14-15H2,1-2H3,(H3,27,29,30,32).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate has a molecular weight of 575.49 g/mol, XLogP of 4.03, 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-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate is sourced from PubChem (CID 136953630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).