N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide

C17H18N6O4 — CID 10429225

IUPACN-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C17H18N6O4/c18-14-12-15(20-7-19-14)23(8-21-12)17-11(13(25)10(6-24)27-17)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10-11,13,17,24-25H,6H2,(H,22,26)(H2,18,19,20)/t10-,11-,13-,17-/m1/s1
InChIKeyOOYDHLDSPITQES-YAMOITTJSA-N
MW370.37 g/mol
LogP-0.54
Rot. Bonds4

About N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide

N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide (PubChem CID 10429225) has the molecular formula C17H18N6O4 and a molecular weight of 370.37 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide
PubChem CID10429225
Molecular FormulaC17H18N6O4
Molecular Weight370.37 g/mol
Exact Mass370.14
IUPAC NameN-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C17H18N6O4/c18-14-12-15(20-7-19-14)23(8-21-12)17-11(13(25)10(6-24)27-17)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10-11,13,17,24-25H,6H2,(H,22,26)(H2,18,19,20)/t10-,11-,13-,17-/m1/s1
InChIKeyOOYDHLDSPITQES-YAMOITTJSA-N
XLogP-0.54
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide?
The IUPAC name of N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide (CID 10429225) is N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide.
What is the SMILES notation for N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide?
The canonical SMILES for N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)c1ccccc1.
What is the InChIKey of N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide?
The InChIKey is OOYDHLDSPITQES-YAMOITTJSA-N. The full InChI is InChI=1S/C17H18N6O4/c18-14-12-15(20-7-19-14)23(8-21-12)17-11(13(25)10(6-24)27-17)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10-11,13,17,24-25H,6H2,(H,22,26)(H2,18,19,20)/t10-,11-,13-,17-/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide?
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide has a molecular weight of 370.37 g/mol, XLogP of -0.54, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]benzamide is sourced from PubChem (CID 10429225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).