[2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid

C20H23BN6O6S — CID 145288525

IUPAC[2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid
SMILESNc1ncnc2c1ncn2C1CCC(COSNC(=O)CCC(=O)c2ccccc2B(O)O)O1
InChIInChI=1S/C20H23BN6O6S/c22-19-18-20(24-10-23-19)27(11-25-18)17-8-5-12(33-17)9-32-34-26-16(29)7-6-15(28)13-3-1-2-4-14(13)21(30)31/h1-4,10-12,17,30-31H,5-9H2,(H,26,29)(H2,22,23,24)
InChIKeyVTQXOBSXAHZWOC-UHFFFAOYSA-N
MW486.32 g/mol
LogP0.12
Rot. Bonds10

About [2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid

[2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid (PubChem CID 145288525) has the molecular formula C20H23BN6O6S and a molecular weight of 486.32 g/mol. Its IUPAC name is [2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid
PubChem CID145288525
Molecular FormulaC20H23BN6O6S
Molecular Weight486.32 g/mol
Exact Mass486.15
IUPAC Name[2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid
SMILESNc1ncnc2c1ncn2C1CCC(COSNC(=O)CCC(=O)c2ccccc2B(O)O)O1
InChIInChI=1S/C20H23BN6O6S/c22-19-18-20(24-10-23-19)27(11-25-18)17-8-5-12(33-17)9-32-34-26-16(29)7-6-15(28)13-3-1-2-4-14(13)21(30)31/h1-4,10-12,17,30-31H,5-9H2,(H,26,29)(H2,22,23,24)
InChIKeyVTQXOBSXAHZWOC-UHFFFAOYSA-N
XLogP0.12
TPSA174.71 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.32
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid
CID 145288504
N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]-3-(2,2-difluoro-3-hydroxy-1,3-dihydroinden-1-yl)propanamide
CID 130383249
N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol
CID 145288437
N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfinyl]-4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanamide
CID 145288453
4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfamoyl]-4-oxobutanamide;[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl N-[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-4-oxobutanoyl]sulfamate
CID 145288450
2-[3-[3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy]-2-carbamoylphenyl]propanoyl]benzoic acid
CID 155058792
9-[5-(trityloxymethyl)oxolan-2-yl]purin-6-amine
CID 18516769
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphite
CID 138569278
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxyphosphanylmethanol
CID 170179293
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
CID 3003367
CID 131872177
CID 131872177

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid?
The IUPAC name of [2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid (CID 145288525) is [2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid.
What is the SMILES notation for [2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid?
The canonical SMILES for [2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid is Nc1ncnc2c1ncn2C1CCC(COSNC(=O)CCC(=O)c2ccccc2B(O)O)O1.
What is the InChIKey of [2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid?
The InChIKey is VTQXOBSXAHZWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN6O6S/c22-19-18-20(24-10-23-19)27(11-25-18)17-8-5-12(33-17)9-32-34-26-16(29)7-6-15(28)13-3-1-2-4-14(13)21(30)31/h1-4,10-12,17,30-31H,5-9H2,(H,26,29)(H2,22,23,24).
What are the key properties of [2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid?
[2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid has a molecular weight of 486.32 g/mol, XLogP of 0.12, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylamino]-4-oxobutanoyl]phenyl]boronic acid is sourced from PubChem (CID 145288525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).