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

C21H27FN5O8P — CID 136953629

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OC(C)C)cc1F
InChIInChI=1S/C21H27FN5O8P/c1-13(2)35-21(29)32-11-34-36(30,33-9-15-5-4-14(3)16(22)8-15)12-31-7-6-27-10-24-17-18(27)25-20(23)26-19(17)28/h4-5,8,10,13H,6-7,9,11-12H2,1-3H3,(H3,23,25,26,28)
InChIKeyYHXOQAYIFCZOJE-UHFFFAOYSA-N
MW527.45 g/mol
LogP3.07
Rot. Bonds12

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 136953629) has the molecular formula C21H27FN5O8P and a molecular weight of 527.45 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID136953629
Molecular FormulaC21H27FN5O8P
Molecular Weight527.45 g/mol
Exact Mass527.16
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OC(C)C)cc1F
InChIInChI=1S/C21H27FN5O8P/c1-13(2)35-21(29)32-11-34-36(30,33-9-15-5-4-14(3)16(22)8-15)12-31-7-6-27-10-24-17-18(27)25-20(23)26-19(17)28/h4-5,8,10,13H,6-7,9,11-12H2,1-3H3,(H3,23,25,26,28)
InChIKeyYHXOQAYIFCZOJE-UHFFFAOYSA-N
XLogP3.07
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.45
LogP ≤ 53.07
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-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate (CID 136953629) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate is Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OC(C)C)cc1F.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is YHXOQAYIFCZOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN5O8P/c1-13(2)35-21(29)32-11-34-36(30,33-9-15-5-4-14(3)16(22)8-15)12-31-7-6-27-10-24-17-18(27)25-20(23)26-19(17)28/h4-5,8,10,13H,6-7,9,11-12H2,1-3H3,(H3,23,25,26,28).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 527.45 g/mol, XLogP of 3.07, 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-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 136953629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).