[[[(2R,3R,4R,5R)-5-(2-amino-6-oxidopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] phosphate

C11H14N5O14P3-4 — CID 122214397

About [[[(2R,3R,4R,5R)-5-(2-amino-6-oxidopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] phosphate

[[[(2R,3R,4R,5R)-5-(2-amino-6-oxidopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] phosphate (PubChem CID 122214397) has the molecular formula C11H14N5O14P3-4 and a molecular weight of 533.18 g/mol. Its IUPAC name is [[[(2R,3R,4R,5R)-5-(2-amino-6-oxidopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] phosphate.

Molecular Properties

• Compound Name: [[[(2R,3R,4R,5R)-5-(2-amino-6-oxidopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] phosphate
• PubChem CID: 122214397
• Molecular Formula: C11H14N5O14P3-4
• Molecular Weight: 533.18 g/mol
• Exact Mass: 532.98
• IUPAC Name: [[[(2R,3R,4R,5R)-5-(2-amino-6-oxidopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] phosphate
• SMILES: C[C@@]1(O)[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])O[C@H]1n1cnc2c([O-])nc(N)nc21
• InChI: InChI=1S/C11H18N5O14P3/c1-11(19)6(17)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)16-3-13-5-7(16)14-10(12)15-8(5)18/h3-4,6,9,17,19H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,18)/p-4/t4-,6-,9-,11-/m1/s1
• InChIKey: XIWOELIBNPGBLO-GITKWUPZSA-J
• XLogP: -4.06
• TPSA: 310.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.18
LogP ≤ 5	-4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3R,4R,5R)-5-(2-amino-6-oxidopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] phosphate?

The IUPAC name of [[[(2R,3R,4R,5R)-5-(2-amino-6-oxidopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] phosphate (CID 122214397) is [[[(2R,3R,4R,5R)-5-(2-amino-6-oxidopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] phosphate.

What is the SMILES notation for [[[(2R,3R,4R,5R)-5-(2-amino-6-oxidopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] phosphate?

The canonical SMILES for [[[(2R,3R,4R,5R)-5-(2-amino-6-oxidopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] phosphate is C[C@@]1(O)[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])O[C@H]1n1cnc2c([O-])nc(N)nc21.

What is the InChIKey of [[[(2R,3R,4R,5R)-5-(2-amino-6-oxidopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] phosphate?

The InChIKey is XIWOELIBNPGBLO-GITKWUPZSA-J. The full InChI is InChI=1S/C11H18N5O14P3/c1-11(19)6(17)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)16-3-13-5-7(16)14-10(12)15-8(5)18/h3-4,6,9,17,19H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,18)/p-4/t4-,6-,9-,11-/m1/s1.

What are the key properties of [[[(2R,3R,4R,5R)-5-(2-amino-6-oxidopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] phosphate?

[[[(2R,3R,4R,5R)-5-(2-amino-6-oxidopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] phosphate has a molecular weight of 533.18 g/mol, XLogP of -4.06, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,3R,4R,5R)-5-(2-amino-6-oxidopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] phosphate is sourced from PubChem (CID 122214397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).