bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid

C18H30N10O12P2S — CID 174867396

About bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid

bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid (PubChem CID 174867396) has the molecular formula C18H30N10O12P2S and a molecular weight of 672.51 g/mol. Its IUPAC name is bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid.

Molecular Properties

• Compound Name: bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
• PubChem CID: 174867396
• Molecular Formula: C18H30N10O12P2S
• Molecular Weight: 672.51 g/mol
• Exact Mass: 672.12
• IUPAC Name: bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.O=S(=O)(O)O
• InChI: InChI=1S/2C9H14N5O4P.H2O4S/c2*1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;1-5(2,3)4/h2*3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);(H2,1,2,3,4)/t2*6-;/m11./s1
• InChIKey: WTZAWIKUJKSXTI-GOPSZHOCSA-N
• XLogP: -0.76
• TPSA: 347.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.51
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid?

The IUPAC name of bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid (CID 174867396) is bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid.

What is the SMILES notation for bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid?

The canonical SMILES for bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.O=S(=O)(O)O.

What is the InChIKey of bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid?

The InChIKey is WTZAWIKUJKSXTI-GOPSZHOCSA-N. The full InChI is InChI=1S/2C9H14N5O4P.H2O4S/c2*1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;1-5(2,3)4/h2*3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);(H2,1,2,3,4)/t2*6-;/m11./s1.

What are the key properties of bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid?

bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid has a molecular weight of 672.51 g/mol, XLogP of -0.76, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid is sourced from PubChem (CID 174867396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).