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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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).