[[(2R,5R)-3,4-dihydroxy-5-[4-[2-(4-sulfamoylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C20H27N5O11P2S — CID 153405665

About [[(2R,5R)-3,4-dihydroxy-5-[4-[2-(4-sulfamoylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,5R)-3,4-dihydroxy-5-[4-[2-(4-sulfamoylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 153405665) has the molecular formula C20H27N5O11P2S and a molecular weight of 607.48 g/mol. Its IUPAC name is [[(2R,5R)-3,4-dihydroxy-5-[4-[2-(4-sulfamoylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,5R)-3,4-dihydroxy-5-[4-[2-(4-sulfamoylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 153405665
• Molecular Formula: C20H27N5O11P2S
• Molecular Weight: 607.48 g/mol
• Exact Mass: 607.09
• IUPAC Name: [[(2R,5R)-3,4-dihydroxy-5-[4-[2-(4-sulfamoylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: NS(=O)(=O)c1ccc(CCNc2ncnc3c2ccn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)C(O)C2O)cc1
• InChI: InChI=1S/C20H27N5O11P2S/c21-39(33,34)13-3-1-12(2-4-13)5-7-22-18-14-6-8-25(19(14)24-10-23-18)20-17(27)16(26)15(36-20)9-35-38(31,32)11-37(28,29)30/h1-4,6,8,10,15-17,20,26-27H,5,7,9,11H2,(H,31,32)(H2,21,33,34)(H,22,23,24)(H2,28,29,30)/t15-,16?,17?,20-/m1/s1
• InChIKey: RQBILAVARBFIGB-FLAIETJXSA-N
• XLogP: -0.31
• TPSA: 256.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.48
LogP ≤ 5	-0.31
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,5R)-3,4-dihydroxy-5-[4-[2-(4-sulfamoylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,5R)-3,4-dihydroxy-5-[4-[2-(4-sulfamoylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 153405665) is [[(2R,5R)-3,4-dihydroxy-5-[4-[2-(4-sulfamoylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,5R)-3,4-dihydroxy-5-[4-[2-(4-sulfamoylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,5R)-3,4-dihydroxy-5-[4-[2-(4-sulfamoylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is NS(=O)(=O)c1ccc(CCNc2ncnc3c2ccn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)C(O)C2O)cc1.

What is the InChIKey of [[(2R,5R)-3,4-dihydroxy-5-[4-[2-(4-sulfamoylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is RQBILAVARBFIGB-FLAIETJXSA-N. The full InChI is InChI=1S/C20H27N5O11P2S/c21-39(33,34)13-3-1-12(2-4-13)5-7-22-18-14-6-8-25(19(14)24-10-23-18)20-17(27)16(26)15(36-20)9-35-38(31,32)11-37(28,29)30/h1-4,6,8,10,15-17,20,26-27H,5,7,9,11H2,(H,31,32)(H2,21,33,34)(H,22,23,24)(H2,28,29,30)/t15-,16?,17?,20-/m1/s1.

What are the key properties of [[(2R,5R)-3,4-dihydroxy-5-[4-[2-(4-sulfamoylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,5R)-3,4-dihydroxy-5-[4-[2-(4-sulfamoylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 607.48 g/mol, XLogP of -0.31, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-3,4-dihydroxy-5-[4-[2-(4-sulfamoylphenyl)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 153405665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).