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

C18H21FN5O8P — CID 136953610

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1
InChIInChI=1S/C18H21FN5O8P/c1-28-18(26)30-10-32-33(27,31-8-12-3-2-4-13(19)7-12)11-29-6-5-24-9-21-14-15(24)22-17(20)23-16(14)25/h2-4,7,9H,5-6,8,10-11H2,1H3,(H3,20,22,23,25)
InChIKeyVMPRHCPCOUWRJB-UHFFFAOYSA-N
MW485.37 g/mol
LogP1.98
Rot. Bonds11

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate (PubChem CID 136953610) has the molecular formula C18H21FN5O8P and a molecular weight of 485.37 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate
PubChem CID136953610
Molecular FormulaC18H21FN5O8P
Molecular Weight485.37 g/mol
Exact Mass485.11
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1
InChIInChI=1S/C18H21FN5O8P/c1-28-18(26)30-10-32-33(27,31-8-12-3-2-4-13(19)7-12)11-29-6-5-24-9-21-14-15(24)22-17(20)23-16(14)25/h2-4,7,9H,5-6,8,10-11H2,1H3,(H3,20,22,23,25)
InChIKeyVMPRHCPCOUWRJB-UHFFFAOYSA-N
XLogP1.98
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.37
LogP ≤ 51.98
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 methyl carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate (CID 136953610) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate is COC(=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 methyl carbonate?
The InChIKey is VMPRHCPCOUWRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN5O8P/c1-28-18(26)30-10-32-33(27,31-8-12-3-2-4-13(19)7-12)11-29-6-5-24-9-21-14-15(24)22-17(20)23-16(14)25/h2-4,7,9H,5-6,8,10-11H2,1H3,(H3,20,22,23,25).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate has a molecular weight of 485.37 g/mol, XLogP of 1.98, 11 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 methyl carbonate is sourced from PubChem (CID 136953610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).