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

C12H20N5O12P3 — CID 86575650

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

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 86575650) has the molecular formula C12H20N5O12P3 and a molecular weight of 519.24 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 86575650
• Molecular Formula: C12H20N5O12P3
• Molecular Weight: 519.24 g/mol
• Exact Mass: 519.03
• IUPAC Name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O
• InChI: InChI=1S/C12H20N5O12P3/c1-2-12(4-26-31(22,23)29-32(24,25)28-30(19,20)21)7(18)3-8(27-12)17-6-16-9-10(13)14-5-15-11(9)17/h5-8,18H,2-4H2,1H3,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t7-,8+,12+/m0/s1
• InChIKey: UASZVHBTYHZZRK-JOAULVNJSA-N
• XLogP: 0.18
• TPSA: 258.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	519.24
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 86575650) is [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O.

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

The InChIKey is UASZVHBTYHZZRK-JOAULVNJSA-N. The full InChI is InChI=1S/C12H20N5O12P3/c1-2-12(4-26-31(22,23)29-32(24,25)28-30(19,20)21)7(18)3-8(27-12)17-6-16-9-10(13)14-5-15-11(9)17/h5-8,18H,2-4H2,1H3,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t7-,8+,12+/m0/s1.

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

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 519.24 g/mol, XLogP of 0.18, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 86575650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).