[[(2R,3S,5R)-5-[7-(benzylamino)-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C17H21ClN6O8P2 — CID 146496675

About [[(2R,3S,5R)-5-[7-(benzylamino)-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,5R)-5-[7-(benzylamino)-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 146496675) has the molecular formula C17H21ClN6O8P2 and a molecular weight of 534.79 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[7-(benzylamino)-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-[7-(benzylamino)-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 146496675
• Molecular Formula: C17H21ClN6O8P2
• Molecular Weight: 534.79 g/mol
• Exact Mass: 534.06
• IUPAC Name: [[(2R,3S,5R)-5-[7-(benzylamino)-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4)nc(Cl)nc32)C[C@@H]1O
• InChI: InChI=1S/C17H21ClN6O8P2/c18-17-20-15(19-7-10-4-2-1-3-5-10)14-16(21-17)24(23-22-14)13-6-11(25)12(32-13)8-31-34(29,30)9-33(26,27)28/h1-5,11-13,25H,6-9H2,(H,29,30)(H,19,20,21)(H2,26,27,28)/t11-,12+,13+/m0/s1
• InChIKey: FFLAAOYYWKYPPM-YNEHKIRRSA-N
• XLogP: 1.47
• TPSA: 202.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.79
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-[7-(benzylamino)-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,5R)-5-[7-(benzylamino)-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 146496675) is [[(2R,3S,5R)-5-[7-(benzylamino)-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3S,5R)-5-[7-(benzylamino)-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3S,5R)-5-[7-(benzylamino)-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4)nc(Cl)nc32)C[C@@H]1O.

What is the InChIKey of [[(2R,3S,5R)-5-[7-(benzylamino)-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is FFLAAOYYWKYPPM-YNEHKIRRSA-N. The full InChI is InChI=1S/C17H21ClN6O8P2/c18-17-20-15(19-7-10-4-2-1-3-5-10)14-16(21-17)24(23-22-14)13-6-11(25)12(32-13)8-31-34(29,30)9-33(26,27)28/h1-5,11-13,25H,6-9H2,(H,29,30)(H,19,20,21)(H2,26,27,28)/t11-,12+,13+/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-[7-(benzylamino)-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3S,5R)-5-[7-(benzylamino)-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 534.79 g/mol, XLogP of 1.47, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-[7-(benzylamino)-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 146496675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).