[[(2R,3S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methylphosphonic acid

C24H26Cl2N6O8P2 — CID 146496678

About [[(2R,3S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methylphosphonic acid

[[(2R,3S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methylphosphonic acid (PubChem CID 146496678) has the molecular formula C24H26Cl2N6O8P2 and a molecular weight of 659.36 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methylphosphonic acid
• PubChem CID: 146496678
• Molecular Formula: C24H26Cl2N6O8P2
• Molecular Weight: 659.36 g/mol
• Exact Mass: 658.07
• IUPAC Name: [[(2R,3S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(OCc1ccccc1)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)C[C@@H]1O
• InChI: InChI=1S/C24H26Cl2N6O8P2/c25-17-9-5-4-8-16(17)11-27-22-21-23(29-24(26)28-22)32(31-30-21)20-10-18(33)19(40-20)13-39-42(37,14-41(34,35)36)38-12-15-6-2-1-3-7-15/h1-9,18-20,33H,10-14H2,(H,27,28,29)(H2,34,35,36)/t18-,19+,20+,42?/m0/s1
• InChIKey: LQCKPADPSFDZKF-UFUXQZKPSA-N
• XLogP: 4.35
• TPSA: 191.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.36
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
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,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methylphosphonic acid (CID 146496678) is [[(2R,3S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(OCc1ccccc1)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)C[C@@H]1O.

What is the InChIKey of [[(2R,3S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methylphosphonic acid?

The InChIKey is LQCKPADPSFDZKF-UFUXQZKPSA-N. The full InChI is InChI=1S/C24H26Cl2N6O8P2/c25-17-9-5-4-8-16(17)11-27-22-21-23(29-24(26)28-22)32(31-30-21)20-10-18(33)19(40-20)13-39-42(37,14-41(34,35)36)38-12-15-6-2-1-3-7-15/h1-9,18-20,33H,10-14H2,(H,27,28,29)(H2,34,35,36)/t18-,19+,20+,42?/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methylphosphonic acid?

[[(2R,3S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methylphosphonic acid has a molecular weight of 659.36 g/mol, XLogP of 4.35, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 146496678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).