[2-[2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C27H32FN5O5 — CID 155685129

IUPAC[2-[2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#CC(CCn1cnc2c(N)nc(F)nc21)(COC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O)OC
InChIInChI=1S/C27H32FN5O5/c1-8-27(36-7,9-10-33-15-30-22-23(29)31-25(28)32-24(22)33)14-37-20(35)13-26(5,6)21-17(3)11-16(2)12-19(21)38-18(4)34/h1,11-12,15H,9-10,13-14H2,2-7H3,(H2,29,31,32)
InChIKeyKSGQDLZMNPGTTL-UHFFFAOYSA-N
MW525.58 g/mol
LogP3.41
Rot. Bonds10

About [2-[2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[2-[2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 155685129) has the molecular formula C27H32FN5O5 and a molecular weight of 525.58 g/mol. Its IUPAC name is [2-[2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
PubChem CID155685129
Molecular FormulaC27H32FN5O5
Molecular Weight525.58 g/mol
Exact Mass525.24
IUPAC Name[2-[2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#CC(CCn1cnc2c(N)nc(F)nc21)(COC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O)OC
InChIInChI=1S/C27H32FN5O5/c1-8-27(36-7,9-10-33-15-30-22-23(29)31-25(28)32-24(22)33)14-37-20(35)13-26(5,6)21-17(3)11-16(2)12-19(21)38-18(4)34/h1,11-12,15H,9-10,13-14H2,2-7H3,(H2,29,31,32)
InChIKeyKSGQDLZMNPGTTL-UHFFFAOYSA-N
XLogP3.41
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of [2-[2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 155685129) is [2-[2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for [2-[2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for [2-[2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is C#CC(CCn1cnc2c(N)nc(F)nc21)(COC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O)OC.
What is the InChIKey of [2-[2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The InChIKey is KSGQDLZMNPGTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O5/c1-8-27(36-7,9-10-33-15-30-22-23(29)31-25(28)32-24(22)33)14-37-20(35)13-26(5,6)21-17(3)11-16(2)12-19(21)38-18(4)34/h1,11-12,15H,9-10,13-14H2,2-7H3,(H2,29,31,32).
What are the key properties of [2-[2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
[2-[2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 525.58 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 155685129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).