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

C24H25FN5O9P — CID 137014082

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate
SMILESCOc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)Oc2ccccc2)cc1F
InChIInChI=1S/C24H25FN5O9P/c1-34-19-8-7-16(11-18(19)25)12-37-40(33,38-14-36-24(32)39-17-5-3-2-4-6-17)15-35-10-9-30-13-27-20-21(30)28-23(26)29-22(20)31/h2-8,11,13H,9-10,12,14-15H2,1H3,(H3,26,28,29,31)
InChIKeyJWMPORCSSZWZTB-UHFFFAOYSA-N
MW577.46 g/mol
LogP3.42
Rot. Bonds13

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate (PubChem CID 137014082) has the molecular formula C24H25FN5O9P and a molecular weight of 577.46 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate
PubChem CID137014082
Molecular FormulaC24H25FN5O9P
Molecular Weight577.46 g/mol
Exact Mass577.14
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate
SMILESCOc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)Oc2ccccc2)cc1F
InChIInChI=1S/C24H25FN5O9P/c1-34-19-8-7-16(11-18(19)25)12-37-40(33,38-14-36-24(32)39-17-5-3-2-4-6-17)15-35-10-9-30-13-27-20-21(30)28-23(26)29-22(20)31/h2-8,11,13H,9-10,12,14-15H2,1H3,(H3,26,28,29,31)
InChIKeyJWMPORCSSZWZTB-UHFFFAOYSA-N
XLogP3.42
TPSA179.11 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.46
LogP ≤ 53.42
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 phenyl carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate (CID 137014082) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate is COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)Oc2ccccc2)cc1F.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate?
The InChIKey is JWMPORCSSZWZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN5O9P/c1-34-19-8-7-16(11-18(19)25)12-37-40(33,38-14-36-24(32)39-17-5-3-2-4-6-17)15-35-10-9-30-13-27-20-21(30)28-23(26)29-22(20)31/h2-8,11,13H,9-10,12,14-15H2,1H3,(H3,26,28,29,31).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate has a molecular weight of 577.46 g/mol, XLogP of 3.42, 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 phenyl carbonate is sourced from PubChem (CID 137014082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).