N-[9-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]purin-6-yl]benzamide

C17H19N5O5 — CID 3338867

IUPACN-[9-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2C(CO)OC(CO)CO)c1ccccc1
InChIInChI=1S/C17H19N5O5/c23-6-12(7-24)27-13(8-25)22-10-20-14-15(18-9-19-16(14)22)21-17(26)11-4-2-1-3-5-11/h1-5,9-10,12-13,23-25H,6-8H2,(H,18,19,21,26)
InChIKeySXELZTFNKQYQAR-UHFFFAOYSA-N
MW373.37 g/mol
LogP-0.06
Rot. Bonds8

About N-[9-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]purin-6-yl]benzamide

N-[9-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]purin-6-yl]benzamide (PubChem CID 3338867) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is N-[9-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]purin-6-yl]benzamide
PubChem CID3338867
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC NameN-[9-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2C(CO)OC(CO)CO)c1ccccc1
InChIInChI=1S/C17H19N5O5/c23-6-12(7-24)27-13(8-25)22-10-20-14-15(18-9-19-16(14)22)21-17(26)11-4-2-1-3-5-11/h1-5,9-10,12-13,23-25H,6-8H2,(H,18,19,21,26)
InChIKeySXELZTFNKQYQAR-UHFFFAOYSA-N
XLogP-0.06
TPSA142.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

Benzyladenosine
CID 92208
Benzyladenine 9-glucoside
CID 11552796
N6-Benzoyladenosine
CID 11728391
9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-D-glycero-alpha-L-talo-decofuranuronosyl}-9H-purin-6-amine
CID 139267760
5'-O-(L-phenylalanylsulfamoyl)adenosine
CID 11225648
2-[(4-acetylphenyl)ethynyl]-N6-methoxyadenosine
CID 11743895
(2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid
CID 134159782
N-(2-Aminoethyl)-2-(4-(2-(4-((9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)amino)phenyl)acetamido)phenyl)acetamide
CID 126054
N-[5-(6-Cyclopentylamino-purin-9-yl)-4-hydroxy-2-hydroxymethyl-tetrahydro-furan-3-yl]-3,4-dimethyl-benzamide
CID 9825790
3-[9-[7-(Hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide
CID 118374540
4-[9-[7-(Hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide
CID 118374541
[4-(6-amino-7H-purin-8-yl)piperazin-1-yl]-phenylmethanone
CID 646253

Frequently Asked Questions

What is the IUPAC name of N-[9-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]purin-6-yl]benzamide (CID 3338867) is N-[9-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]purin-6-yl]benzamide is O=C(Nc1ncnc2c1ncn2C(CO)OC(CO)CO)c1ccccc1.
What is the InChIKey of N-[9-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]purin-6-yl]benzamide?
The InChIKey is SXELZTFNKQYQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5/c23-6-12(7-24)27-13(8-25)22-10-20-14-15(18-9-19-16(14)22)21-17(26)11-4-2-1-3-5-11/h1-5,9-10,12-13,23-25H,6-8H2,(H,18,19,21,26).
What are the key properties of N-[9-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]purin-6-yl]benzamide?
N-[9-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]purin-6-yl]benzamide has a molecular weight of 373.37 g/mol, XLogP of -0.06, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[1-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]purin-6-yl]benzamide is sourced from PubChem (CID 3338867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).