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

C20H25FN5O8P — CID 136953609

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1
InChIInChI=1S/C20H25FN5O8P/c1-13(2)34-20(28)31-11-33-35(29,32-9-14-4-3-5-15(21)8-14)12-30-7-6-26-10-23-16-17(26)24-19(22)25-18(16)27/h3-5,8,10,13H,6-7,9,11-12H2,1-2H3,(H3,22,24,25,27)
InChIKeyQZGXGGHLELQCCT-UHFFFAOYSA-N
MW513.42 g/mol
LogP2.76
Rot. Bonds12

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 136953609) has the molecular formula C20H25FN5O8P and a molecular weight of 513.42 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID136953609
Molecular FormulaC20H25FN5O8P
Molecular Weight513.42 g/mol
Exact Mass513.14
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1
InChIInChI=1S/C20H25FN5O8P/c1-13(2)34-20(28)31-11-33-35(29,32-9-14-4-3-5-15(21)8-14)12-30-7-6-26-10-23-16-17(26)24-19(22)25-18(16)27/h3-5,8,10,13H,6-7,9,11-12H2,1-2H3,(H3,22,24,25,27)
InChIKeyQZGXGGHLELQCCT-UHFFFAOYSA-N
XLogP2.76
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.42
LogP ≤ 52.76
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': '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 propan-2-yl carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate (CID 136953609) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is QZGXGGHLELQCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN5O8P/c1-13(2)34-20(28)31-11-33-35(29,32-9-14-4-3-5-15(21)8-14)12-30-7-6-26-10-23-16-17(26)24-19(22)25-18(16)27/h3-5,8,10,13H,6-7,9,11-12H2,1-2H3,(H3,22,24,25,27).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 513.42 g/mol, XLogP of 2.76, 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 propan-2-yl carbonate is sourced from PubChem (CID 136953609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).