[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C19H25ClN6O9P2 — CID 159266311

About [[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 159266311) has the molecular formula C19H25ClN6O9P2 and a molecular weight of 578.84 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 159266311
• Molecular Formula: C19H25ClN6O9P2
• Molecular Weight: 578.84 g/mol
• Exact Mass: 578.08
• IUPAC Name: [[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: Cc1cccc(CN(C)c2nc(Cl)nc3c2nnn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1
• InChI: InChI=1S/C19H25ClN6O9P2/c1-10-4-3-5-11(6-10)7-25(2)16-13-17(22-19(20)21-16)26(24-23-13)18-15(28)14(27)12(35-18)8-34-37(32,33)9-36(29,30)31/h3-6,12,14-15,18,27-28H,7-9H2,1-2H3,(H,32,33)(H2,29,30,31)/t12-,14-,15-,18-/m1/s1
• InChIKey: GOYPJMSUITUQNU-SCFUHWHPSA-N
• XLogP: 0.78
• TPSA: 213.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.84
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	5
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)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 159266311) is [[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is Cc1cccc(CN(C)c2nc(Cl)nc3c2nnn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is GOYPJMSUITUQNU-SCFUHWHPSA-N. The full InChI is InChI=1S/C19H25ClN6O9P2/c1-10-4-3-5-11(6-10)7-25(2)16-13-17(22-19(20)21-16)26(24-23-13)18-15(28)14(27)12(35-18)8-34-37(32,33)9-36(29,30)31/h3-6,12,14-15,18,27-28H,7-9H2,1-2H3,(H,32,33)(H2,29,30,31)/t12-,14-,15-,18-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 578.84 g/mol, XLogP of 0.78, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 159266311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).