[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H16N5O13P3 — CID 137022529

About [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 137022529) has the molecular formula C12H16N5O13P3 and a molecular weight of 531.20 g/mol. Its IUPAC name is [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 137022529
• Molecular Formula: C12H16N5O13P3
• Molecular Weight: 531.20 g/mol
• Exact Mass: 531.00
• IUPAC Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C#CC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C12H16N5O13P3/c1-2-5-8(18)6(3-27-32(23,24)30-33(25,26)29-31(20,21)22)28-11(5)17-4-14-7-9(17)15-12(13)16-10(7)19/h1,4-6,8,11,18H,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)
• InChIKey: CXRVKEOGOIDIIQ-UHFFFAOYSA-N
• XLogP: -1.45
• TPSA: 278.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	531.20
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 137022529) is [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#CC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is CXRVKEOGOIDIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N5O13P3/c1-2-5-8(18)6(3-27-32(23,24)30-33(25,26)29-31(20,21)22)28-11(5)17-4-14-7-9(17)15-12(13)16-10(7)19/h1,4-6,8,11,18H,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19).

What are the key properties of [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 531.20 g/mol, XLogP of -1.45, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 137022529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).