[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H18N5O19P5 — CID 174305704

About [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 174305704) has the molecular formula C10H18N5O19P5 and a molecular weight of 667.14 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 174305704
• Molecular Formula: C10H18N5O19P5
• Molecular Weight: 667.14 g/mol
• Exact Mass: 666.93
• IUPAC Name: [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)O)[C@@H]1OP(=O)(O)O
• InChI: InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(32-36(19,20)21)6(31-35(16,17)18)4(30-10)1-29-38(25,26)34-39(27,28)33-37(22,23)24/h2-4,6-7,10H,1H2,(H,25,26)(H,27,28)(H2,11,12,13)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t4-,6?,7+,10-/m1/s1
• InChIKey: BXTMJIXKAITKGD-HMEJCUHCSA-N
• XLogP: -1.39
• TPSA: 372.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.14
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 174305704) is [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)O)[C@@H]1OP(=O)(O)O.

What is the InChIKey of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is BXTMJIXKAITKGD-HMEJCUHCSA-N. The full InChI is InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(32-36(19,20)21)6(31-35(16,17)18)4(30-10)1-29-38(25,26)34-39(27,28)33-37(22,23)24/h2-4,6-7,10H,1H2,(H,25,26)(H,27,28)(H2,11,12,13)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t4-,6?,7+,10-/m1/s1.

What are the key properties of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 667.14 g/mol, XLogP of -1.39, 12 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 174305704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).