sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride

C16H28N6NaO7P — CID 175677371

About sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride

sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride (PubChem CID 175677371) has the molecular formula C16H28N6NaO7P and a molecular weight of 470.40 g/mol. Its IUPAC name is sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride.

Molecular Properties

• Compound Name: sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
• PubChem CID: 175677371
• Molecular Formula: C16H28N6NaO7P
• Molecular Weight: 470.40 g/mol
• Exact Mass: 470.17
• IUPAC Name: sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
• SMILES: NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.[H-].[Na+]
• InChI: InChI=1S/C16H27N6O7P.Na.H/c17-5-3-1-2-4-6-18-14-11-15(20-8-19-14)22(9-21-11)16-13(24)12(23)10(29-16)7-28-30(25,26)27;;/h8-10,12-13,16,23-24H,1-7,17H2,(H,18,19,20)(H2,25,26,27);;/q;+1;-1/t10-,12-,13-,16-;;/m1../s1
• InChIKey: RCTXVSCXIZTLCD-IPBMGFFTSA-N
• XLogP: -3.40
• TPSA: 198.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	470.40
LogP ≤ 5	-3.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride?

The IUPAC name of sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride (CID 175677371) is sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride.

What is the SMILES notation for sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride?

The canonical SMILES for sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride is NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.[H-].[Na+].

What is the InChIKey of sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride?

The InChIKey is RCTXVSCXIZTLCD-IPBMGFFTSA-N. The full InChI is InChI=1S/C16H27N6O7P.Na.H/c17-5-3-1-2-4-6-18-14-11-15(20-8-19-14)22(9-21-11)16-13(24)12(23)10(29-16)7-28-30(25,26)27;;/h8-10,12-13,16,23-24H,1-7,17H2,(H,18,19,20)(H2,25,26,27);;/q;+1;-1/t10-,12-,13-,16-;;/m1../s1.

What are the key properties of sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride?

sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride has a molecular weight of 470.40 g/mol, XLogP of -3.40, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride is sourced from PubChem (CID 175677371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).