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

C23H22BrFN5O8P — CID 137014143

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate
SMILESNc1nc2c(ncn2CCOCP(=O)(OCOC(=O)Oc2ccc(F)cc2)OCc2cccc(Br)c2)c(=O)[nH]1
InChIInChI=1S/C23H22BrFN5O8P/c24-16-3-1-2-15(10-16)11-36-39(33,37-13-35-23(32)38-18-6-4-17(25)5-7-18)14-34-9-8-30-12-27-19-20(30)28-22(26)29-21(19)31/h1-7,10,12H,8-9,11,13-14H2,(H3,26,28,29,31)
InChIKeyFBHRPKPQNUQCKU-UHFFFAOYSA-N
MW626.33 g/mol
LogP4.18
Rot. Bonds12

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate (PubChem CID 137014143) has the molecular formula C23H22BrFN5O8P and a molecular weight of 626.33 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate
PubChem CID137014143
Molecular FormulaC23H22BrFN5O8P
Molecular Weight626.33 g/mol
Exact Mass625.04
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate
SMILESNc1nc2c(ncn2CCOCP(=O)(OCOC(=O)Oc2ccc(F)cc2)OCc2cccc(Br)c2)c(=O)[nH]1
InChIInChI=1S/C23H22BrFN5O8P/c24-16-3-1-2-15(10-16)11-36-39(33,37-13-35-23(32)38-18-6-4-17(25)5-7-18)14-34-9-8-30-12-27-19-20(30)28-22(26)29-21(19)31/h1-7,10,12H,8-9,11,13-14H2,(H3,26,28,29,31)
InChIKeyFBHRPKPQNUQCKU-UHFFFAOYSA-N
XLogP4.18
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.33
LogP ≤ 54.18
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-bromophenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate (CID 137014143) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate is Nc1nc2c(ncn2CCOCP(=O)(OCOC(=O)Oc2ccc(F)cc2)OCc2cccc(Br)c2)c(=O)[nH]1.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate?
The InChIKey is FBHRPKPQNUQCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN5O8P/c24-16-3-1-2-15(10-16)11-36-39(33,37-13-35-23(32)38-18-6-4-17(25)5-7-18)14-34-9-8-30-12-27-19-20(30)28-22(26)29-21(19)31/h1-7,10,12H,8-9,11,13-14H2,(H3,26,28,29,31).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate has a molecular weight of 626.33 g/mol, XLogP of 4.18, 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-bromophenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate is sourced from PubChem (CID 137014143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).