N-methylsulfanyl-[5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]boronamidic acid

C17H20BN7O3S — CID 143041547

IUPACN-methylsulfanyl-[5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]boronamidic acid
SMILESCSNB(O)C1CCC(n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)O1
InChIInChI=1S/C17H20BN7O3S/c1-29-24-18(27)12-7-8-13(28-12)25-10-21-14-15(19-9-20-16(14)25)23-17(26)22-11-5-3-2-4-6-11/h2-6,9-10,12-13,24,27H,7-8H2,1H3,(H2,19,20,22,23,26)
InChIKeyFNJDYMOWXZVXLC-UHFFFAOYSA-N
MW413.27 g/mol
LogP2.04
Rot. Bonds6

About N-methylsulfanyl-[5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]boronamidic acid

N-methylsulfanyl-[5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]boronamidic acid (PubChem CID 143041547) has the molecular formula C17H20BN7O3S and a molecular weight of 413.27 g/mol. Its IUPAC name is N-methylsulfanyl-[5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]boronamidic acid.

Molecular Properties

Compound NameN-methylsulfanyl-[5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]boronamidic acid
PubChem CID143041547
Molecular FormulaC17H20BN7O3S
Molecular Weight413.27 g/mol
Exact Mass413.14
IUPAC NameN-methylsulfanyl-[5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]boronamidic acid
SMILESCSNB(O)C1CCC(n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)O1
InChIInChI=1S/C17H20BN7O3S/c1-29-24-18(27)12-7-8-13(28-12)25-10-21-14-15(19-9-20-16(14)25)23-17(26)22-11-5-3-2-4-6-11/h2-6,9-10,12-13,24,27H,7-8H2,1H3,(H2,19,20,22,23,26)
InChIKeyFNJDYMOWXZVXLC-UHFFFAOYSA-N
XLogP2.04
TPSA126.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea
CID 78070678
[(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate
CID 71469619
1-[9-[(2R,3R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(methylcarbamoylamino)methyl]oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 123755856
1-[9-[(4R,6R)-2,2-dimethyl-6-[(methylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 70880623
1-[3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]pyrrolidine-2-carboxylic acid
CID 59658843
benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid
CID 59812693
2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid
CID 11341793
2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid
CID 143324447
N-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 145365076
(2S,3S,4R,5R)-N-ethyl-5-[6-[(3-fluorophenyl)carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 10551314

Frequently Asked Questions

What is the IUPAC name of N-methylsulfanyl-[5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]boronamidic acid?
The IUPAC name of N-methylsulfanyl-[5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]boronamidic acid (CID 143041547) is N-methylsulfanyl-[5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]boronamidic acid.
What is the SMILES notation for N-methylsulfanyl-[5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]boronamidic acid?
The canonical SMILES for N-methylsulfanyl-[5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]boronamidic acid is CSNB(O)C1CCC(n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)O1.
What is the InChIKey of N-methylsulfanyl-[5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]boronamidic acid?
The InChIKey is FNJDYMOWXZVXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BN7O3S/c1-29-24-18(27)12-7-8-13(28-12)25-10-21-14-15(19-9-20-16(14)25)23-17(26)22-11-5-3-2-4-6-11/h2-6,9-10,12-13,24,27H,7-8H2,1H3,(H2,19,20,22,23,26).
What are the key properties of N-methylsulfanyl-[5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]boronamidic acid?
N-methylsulfanyl-[5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]boronamidic acid has a molecular weight of 413.27 g/mol, XLogP of 2.04, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanyl-[5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]boronamidic acid is sourced from PubChem (CID 143041547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).