[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid

C11H17N4O13P3 — CID 135870282

About [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid

[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 135870282) has the molecular formula C11H17N4O13P3 and a molecular weight of 506.19 g/mol. Its IUPAC name is [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 135870282
• Molecular Formula: C11H17N4O13P3
• Molecular Weight: 506.19 g/mol
• Exact Mass: 506.00
• IUPAC Name: [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C11H17N4O13P3/c16-7-5(1-26-31(24,25)28-30(22,23)4-29(19,20)21)27-11(8(7)17)15-3-14-6-9(15)12-2-13-10(6)18/h2-3,5,7-8,11,16-17H,1,4H2,(H,22,23)(H,24,25)(H,12,13,18)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
• InChIKey: DHDHEJIZJKFQOO-IOSLPCCCSA-N
• XLogP: -1.81
• TPSA: 263.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	506.19
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid (CID 135870282) is [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid is O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is DHDHEJIZJKFQOO-IOSLPCCCSA-N. The full InChI is InChI=1S/C11H17N4O13P3/c16-7-5(1-26-31(24,25)28-30(22,23)4-29(19,20)21)27-11(8(7)17)15-3-14-6-9(15)12-2-13-10(6)18/h2-3,5,7-8,11,16-17H,1,4H2,(H,22,23)(H,24,25)(H,12,13,18)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1.

What are the key properties of [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid?

[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 506.19 g/mol, XLogP of -1.81, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 135870282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).