N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide

C13H20N6O6S — CID 146798116

About N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide

N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide (PubChem CID 146798116) has the molecular formula C13H20N6O6S and a molecular weight of 388.41 g/mol. Its IUPAC name is N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide.

Molecular Properties

• Compound Name: N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
• PubChem CID: 146798116
• Molecular Formula: C13H20N6O6S
• Molecular Weight: 388.41 g/mol
• Exact Mass: 388.12
• IUPAC Name: N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
• SMILES: CN(NS(C)(=O)=O)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1(C)O
• InChI: InChI=1S/C13H20N6O6S/c1-13(22)9(21)7(4-20)25-12(13)19-6-16-8-10(14-5-15-11(8)19)18(2)17-26(3,23)24/h5-7,9,12,17,20-22H,4H2,1-3H3/t7-,9?,12-,13?/m1/s1
• InChIKey: RXGQIRTWYDZNID-AJORARNTSA-N
• XLogP: -2.27
• TPSA: 162.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.41
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide?

The IUPAC name of N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide (CID 146798116) is N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide.

What is the SMILES notation for N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide?

The canonical SMILES for N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide is CN(NS(C)(=O)=O)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1(C)O.

What is the InChIKey of N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide?

The InChIKey is RXGQIRTWYDZNID-AJORARNTSA-N. The full InChI is InChI=1S/C13H20N6O6S/c1-13(22)9(21)7(4-20)25-12(13)19-6-16-8-10(14-5-15-11(8)19)18(2)17-26(3,23)24/h5-7,9,12,17,20-22H,4H2,1-3H3/t7-,9?,12-,13?/m1/s1.

What are the key properties of N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide?

N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide has a molecular weight of 388.41 g/mol, XLogP of -2.27, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide is sourced from PubChem (CID 146798116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).