tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite

C11H15N9Na4O12 — CID 24832760

About tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite

tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite (PubChem CID 24832760) has the molecular formula C11H15N9Na4O12 and a molecular weight of 557.25 g/mol. Its IUPAC name is tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite.

Molecular Properties

• Compound Name: tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
• PubChem CID: 24832760
• Molecular Formula: C11H15N9Na4O12
• Molecular Weight: 557.25 g/mol
• Exact Mass: 557.04
• IUPAC Name: tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
• SMILES: CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=N[O-].O=N[O-].O=N[O-].O=N[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C11H15N5O4.4HNO2.4Na/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11;4*2-1-3;;;;/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14);4*(H,2,3);;;;/q;;;;;4*+1/p-4/t5-,7-,8-,11-;;;;;;;;/m1......../s1
• InChIKey: GXXPMWALWVCHJK-VMHBFUBRSA-J
• XLogP: -12.50
• TPSA: 335.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.25
LogP ≤ 5	-12.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite?

The IUPAC name of tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite (CID 24832760) is tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite.

What is the SMILES notation for tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite?

The canonical SMILES for tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite is CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=N[O-].O=N[O-].O=N[O-].O=N[O-].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite?

The InChIKey is GXXPMWALWVCHJK-VMHBFUBRSA-J. The full InChI is InChI=1S/C11H15N5O4.4HNO2.4Na/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11;4*2-1-3;;;;/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14);4*(H,2,3);;;;/q;;;;;4*+1/p-4/t5-,7-,8-,11-;;;;;;;;/m1......../s1.

What are the key properties of tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite?

tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite has a molecular weight of 557.25 g/mol, XLogP of -12.50, 3 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite is sourced from PubChem (CID 24832760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).