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

C26H29FN5O10P — CID 163678606

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
SMILESCOc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)ccc1C
InChIInChI=1S/C26H29FN5O10P/c1-16-4-6-18(11-21(16)37-3)42-26(34)39-14-41-43(35,40-12-17-5-7-20(36-2)19(27)10-17)15-38-9-8-32-13-29-22-23(32)30-25(28)31-24(22)33/h4-7,10-11,13H,8-9,12,14-15H2,1-3H3,(H3,28,30,31,33)
InChIKeyROEOPAXPCQGZIK-UHFFFAOYSA-N
MW621.52 g/mol
LogP3.74
Rot. Bonds14

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate (PubChem CID 163678606) has the molecular formula C26H29FN5O10P and a molecular weight of 621.52 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
PubChem CID163678606
Molecular FormulaC26H29FN5O10P
Molecular Weight621.52 g/mol
Exact Mass621.16
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
SMILESCOc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)ccc1C
InChIInChI=1S/C26H29FN5O10P/c1-16-4-6-18(11-21(16)37-3)42-26(34)39-14-41-43(35,40-12-17-5-7-20(36-2)19(27)10-17)15-38-9-8-32-13-29-22-23(32)30-25(28)31-24(22)33/h4-7,10-11,13H,8-9,12,14-15H2,1-3H3,(H3,28,30,31,33)
InChIKeyROEOPAXPCQGZIK-UHFFFAOYSA-N
XLogP3.74
TPSA188.34 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.52
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 (3-methoxy-4-methylphenyl) carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate (CID 163678606) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate is COc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)ccc1C.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
The InChIKey is ROEOPAXPCQGZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN5O10P/c1-16-4-6-18(11-21(16)37-3)42-26(34)39-14-41-43(35,40-12-17-5-7-20(36-2)19(27)10-17)15-38-9-8-32-13-29-22-23(32)30-25(28)31-24(22)33/h4-7,10-11,13H,8-9,12,14-15H2,1-3H3,(H3,28,30,31,33).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate has a molecular weight of 621.52 g/mol, XLogP of 3.74, 14 rotatable bonds, 2 hydrogen bond donors, and 14 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 (3-methoxy-4-methylphenyl) carbonate is sourced from PubChem (CID 163678606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).