[[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H16N5O11P3 — CID 147435465

About [[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 147435465) has the molecular formula C11H16N5O11P3 and a molecular weight of 487.20 g/mol. Its IUPAC name is [[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 147435465
• Molecular Formula: C11H16N5O11P3
• Molecular Weight: 487.20 g/mol
• Exact Mass: 487.01
• IUPAC Name: [[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C=C1[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C11H16N5O11P3/c1-5-6(3-25-29(21,22)27-30(23,24)26-28(18,19)20)2-7(5)16-4-13-8-9(16)14-11(12)15-10(8)17/h4,6-7H,1-3H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,14,15,17)/t6-,7-/m0/s1
• InChIKey: DVEIIQHBKPUZBK-BQBZGAKWSA-N
• XLogP: 0.16
• TPSA: 249.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	487.20
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 147435465) is [[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C1[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is DVEIIQHBKPUZBK-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H16N5O11P3/c1-5-6(3-25-29(21,22)27-30(23,24)26-28(18,19)20)2-7(5)16-4-13-8-9(16)14-11(12)15-10(8)17/h4,6-7H,1-3H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,14,15,17)/t6-,7-/m0/s1.

What are the key properties of [[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 487.20 g/mol, XLogP of 0.16, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 147435465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).