[2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate

C34H50FN5O5 — CID 170070219

IUPAC[2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate
SMILESC#CC(COC(=O)C1CCC(CCCC)CC1)(OC)[C@H](Cn1cnc2c(N)nc(F)nc21)OC(=O)C1CCC(CCCC)CC1
InChIInChI=1S/C34H50FN5O5/c1-5-8-10-23-12-16-25(17-13-23)31(41)44-21-34(7-3,43-4)27(20-40-22-37-28-29(36)38-33(35)39-30(28)40)45-32(42)26-18-14-24(15-19-26)11-9-6-2/h3,22-27H,5-6,8-21H2,1-2,4H3,(H2,36,38,39)/t23?,24?,25?,26?,27-,34?/m0/s1
InChIKeyITZSMNVGUQXYEV-KYIGNHTESA-N
MW627.80 g/mol
LogP6.01
Rot. Bonds15

About [2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate

[2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 170070219) has the molecular formula C34H50FN5O5 and a molecular weight of 627.80 g/mol. Its IUPAC name is [2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate
PubChem CID170070219
Molecular FormulaC34H50FN5O5
Molecular Weight627.80 g/mol
Exact Mass627.38
IUPAC Name[2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate
SMILESC#CC(COC(=O)C1CCC(CCCC)CC1)(OC)[C@H](Cn1cnc2c(N)nc(F)nc21)OC(=O)C1CCC(CCCC)CC1
InChIInChI=1S/C34H50FN5O5/c1-5-8-10-23-12-16-25(17-13-23)31(41)44-21-34(7-3,43-4)27(20-40-22-37-28-29(36)38-33(35)39-30(28)40)45-32(42)26-18-14-24(15-19-26)11-9-6-2/h3,22-27H,5-6,8-21H2,1-2,4H3,(H2,36,38,39)/t23?,24?,25?,26?,27-,34?/m0/s1
InChIKeyITZSMNVGUQXYEV-KYIGNHTESA-N
XLogP6.01
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.80
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate with MolForge

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Related Compounds

[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] heptanoate
CID 146369379
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] icosyl carbonate
CID 166796644
[(2S)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 2,2-dimethylpentanoate
CID 167019984
[(2R)-2-[(1S)-1-[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]oxy-2-(6-amino-2-fluoropurin-9-yl)ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 166754205
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(4-butylcyclohexanecarbonyl)oxy-2-ethynyloxolan-2-yl]methyl 4-butylcyclohexane-1-carboxylate
CID 156861149
[(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate
CID 167020114
[(2S,3R)-1-(6-amino-2-fluoropurin-9-yl)-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 170069364
[2-[(1S)-1-(bicyclo[2.2.2]octane-1-carbonyloxy)-2-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]ethyl]-2-methoxybut-3-ynyl] bicyclo[2.2.2]octane-1-carboxylate
CID 170069649
cyclohexyl (2S)-2-[[[(2R)-2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-hydroxyethyl]-2-methoxybut-3-ynoxy]-phenoxyphosphoryl]amino]propanoate
CID 170069402
[2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate
CID 167275751
2-fluoro-9-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]purin-6-amine
CID 142789940
[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl octanoate
CID 162390748

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate (CID 170070219) is [2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate is C#CC(COC(=O)C1CCC(CCCC)CC1)(OC)[C@H](Cn1cnc2c(N)nc(F)nc21)OC(=O)C1CCC(CCCC)CC1.
What is the InChIKey of [2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is ITZSMNVGUQXYEV-KYIGNHTESA-N. The full InChI is InChI=1S/C34H50FN5O5/c1-5-8-10-23-12-16-25(17-13-23)31(41)44-21-34(7-3,43-4)27(20-40-22-37-28-29(36)38-33(35)39-30(28)40)45-32(42)26-18-14-24(15-19-26)11-9-6-2/h3,22-27H,5-6,8-21H2,1-2,4H3,(H2,36,38,39)/t23?,24?,25?,26?,27-,34?/m0/s1.
What are the key properties of [2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate?
[2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 627.80 g/mol, XLogP of 6.01, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-2-(6-amino-2-fluoropurin-9-yl)-1-(4-butylcyclohexanecarbonyl)oxyethyl]-2-methoxybut-3-ynyl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 170070219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).