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

C24H24F2N5O9P — CID 137014135

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate
SMILESCOc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)Oc2ccc(F)cc2)cc1F
InChIInChI=1S/C24H24F2N5O9P/c1-35-19-7-2-15(10-18(19)26)11-38-41(34,39-13-37-24(33)40-17-5-3-16(25)4-6-17)14-36-9-8-31-12-28-20-21(31)29-23(27)30-22(20)32/h2-7,10,12H,8-9,11,13-14H2,1H3,(H3,27,29,30,32)
InChIKeyXEVFCBQRYUCCGL-UHFFFAOYSA-N
MW595.45 g/mol
LogP3.56
Rot. Bonds13

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate (PubChem CID 137014135) has the molecular formula C24H24F2N5O9P and a molecular weight of 595.45 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate
PubChem CID137014135
Molecular FormulaC24H24F2N5O9P
Molecular Weight595.45 g/mol
Exact Mass595.13
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate
SMILESCOc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)Oc2ccc(F)cc2)cc1F
InChIInChI=1S/C24H24F2N5O9P/c1-35-19-7-2-15(10-18(19)26)11-38-41(34,39-13-37-24(33)40-17-5-3-16(25)4-6-17)14-36-9-8-31-12-28-20-21(31)29-23(27)30-22(20)32/h2-7,10,12H,8-9,11,13-14H2,1H3,(H3,27,29,30,32)
InChIKeyXEVFCBQRYUCCGL-UHFFFAOYSA-N
XLogP3.56
TPSA179.11 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate (CID 137014135) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate is COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)Oc2ccc(F)cc2)cc1F.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate?
The InChIKey is XEVFCBQRYUCCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N5O9P/c1-35-19-7-2-15(10-18(19)26)11-38-41(34,39-13-37-24(33)40-17-5-3-16(25)4-6-17)14-36-9-8-31-12-28-20-21(31)29-23(27)30-22(20)32/h2-7,10,12H,8-9,11,13-14H2,1H3,(H3,27,29,30,32).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate has a molecular weight of 595.45 g/mol, XLogP of 3.56, 13 rotatable bonds, 2 hydrogen bond donors, and 13 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-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate is sourced from PubChem (CID 137014135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).