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

C27H31FN5O8P — CID 137300744

IUPAC(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxypropanoate
SMILESCOc1cc(OC(=O)CCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)ccc1C
InChIInChI=1S/C27H31FN5O8P/c1-17-4-6-19(12-21(17)28)14-40-42(36,39-10-8-23(34)41-20-7-5-18(2)22(13-20)37-3)16-38-11-9-33-15-30-24-25(33)31-27(29)32-26(24)35/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H3,29,31,32,35)
InChIKeyPAYQFODIKHGEKP-UHFFFAOYSA-N
MW603.54 g/mol
LogP3.86
Rot. Bonds14

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

(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxypropanoate (PubChem CID 137300744) has the molecular formula C27H31FN5O8P and a molecular weight of 603.54 g/mol. Its IUPAC name is (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxypropanoate.

Molecular Properties

Compound Name(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxypropanoate
PubChem CID137300744
Molecular FormulaC27H31FN5O8P
Molecular Weight603.54 g/mol
Exact Mass603.19
IUPAC Name(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxypropanoate
SMILESCOc1cc(OC(=O)CCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)ccc1C
InChIInChI=1S/C27H31FN5O8P/c1-17-4-6-19(12-21(17)28)14-40-42(36,39-10-8-23(34)41-20-7-5-18(2)22(13-20)37-3)16-38-11-9-33-15-30-24-25(33)31-27(29)32-26(24)35/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H3,29,31,32,35)
InChIKeyPAYQFODIKHGEKP-UHFFFAOYSA-N
XLogP3.86
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxypropanoate?
The IUPAC name of (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxypropanoate (CID 137300744) is (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxypropanoate.
What is the SMILES notation for (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxypropanoate?
The canonical SMILES for (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxypropanoate is COc1cc(OC(=O)CCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)ccc1C.
What is the InChIKey of (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxypropanoate?
The InChIKey is PAYQFODIKHGEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN5O8P/c1-17-4-6-19(12-21(17)28)14-40-42(36,39-10-8-23(34)41-20-7-5-18(2)22(13-20)37-3)16-38-11-9-33-15-30-24-25(33)31-27(29)32-26(24)35/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H3,29,31,32,35).
What are the key properties of (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxypropanoate?
(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxypropanoate has a molecular weight of 603.54 g/mol, XLogP of 3.86, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxypropanoate is sourced from PubChem (CID 137300744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).