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

C24H25ClN5O9P — CID 136953895

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate
SMILESCOc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C24H25ClN5O9P/c1-34-18-5-7-19(8-6-18)39-24(32)36-14-38-40(33,37-12-16-3-2-4-17(25)11-16)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)
InChIKeyRVYUNCGLKHVLDK-UHFFFAOYSA-N
MW593.92 g/mol
LogP3.94
Rot. Bonds13

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate (PubChem CID 136953895) has the molecular formula C24H25ClN5O9P and a molecular weight of 593.92 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate
PubChem CID136953895
Molecular FormulaC24H25ClN5O9P
Molecular Weight593.92 g/mol
Exact Mass593.11
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate
SMILESCOc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C24H25ClN5O9P/c1-34-18-5-7-19(8-6-18)39-24(32)36-14-38-40(33,37-12-16-3-2-4-17(25)11-16)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)
InChIKeyRVYUNCGLKHVLDK-UHFFFAOYSA-N
XLogP3.94
TPSA179.11 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.92
LogP ≤ 53.94
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-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate (CID 136953895) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate is COc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate?
The InChIKey is RVYUNCGLKHVLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN5O9P/c1-34-18-5-7-19(8-6-18)39-24(32)36-14-38-40(33,37-12-16-3-2-4-17(25)11-16)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-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate has a molecular weight of 593.92 g/mol, XLogP of 3.94, 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-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate is sourced from PubChem (CID 136953895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).