[[(1S,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-(methanesulfonamido)cyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C19H25Cl2N7O9P2S — CID 153467335

About [[(1S,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-(methanesulfonamido)cyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(1S,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-(methanesulfonamido)cyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 153467335) has the molecular formula C19H25Cl2N7O9P2S and a molecular weight of 660.37 g/mol. Its IUPAC name is [[(1S,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-(methanesulfonamido)cyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(1S,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-(methanesulfonamido)cyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 153467335
• Molecular Formula: C19H25Cl2N7O9P2S
• Molecular Weight: 660.37 g/mol
• Exact Mass: 659.03
• IUPAC Name: [[(1S,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-(methanesulfonamido)cyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: CS(=O)(=O)N[C@@H]1[C@@H](COP(=O)(O)CP(=O)(O)O)C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C19H25Cl2N7O9P2S/c1-40(35,36)26-14-11(8-37-39(33,34)9-38(30,31)32)6-13(16(14)29)28-18-15(25-27-28)17(23-19(21)24-18)22-7-10-4-2-3-5-12(10)20/h2-5,11,13-14,16,26,29H,6-9H2,1H3,(H,33,34)(H,22,23,24)(H2,30,31,32)/t11-,13-,14-,16+/m1/s1
• InChIKey: ASOMRIZOYMUSCV-MEWXFMAXSA-N
• XLogP: 1.32
• TPSA: 238.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.37
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	6
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 [[(1S,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-(methanesulfonamido)cyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(1S,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-(methanesulfonamido)cyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 153467335) is [[(1S,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-(methanesulfonamido)cyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(1S,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-(methanesulfonamido)cyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(1S,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-(methanesulfonamido)cyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CS(=O)(=O)N[C@@H]1[C@@H](COP(=O)(O)CP(=O)(O)O)C[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@@H]1O.

What is the InChIKey of [[(1S,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-(methanesulfonamido)cyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is ASOMRIZOYMUSCV-MEWXFMAXSA-N. The full InChI is InChI=1S/C19H25Cl2N7O9P2S/c1-40(35,36)26-14-11(8-37-39(33,34)9-38(30,31)32)6-13(16(14)29)28-18-15(25-27-28)17(23-19(21)24-18)22-7-10-4-2-3-5-12(10)20/h2-5,11,13-14,16,26,29H,6-9H2,1H3,(H,33,34)(H,22,23,24)(H2,30,31,32)/t11-,13-,14-,16+/m1/s1.

What are the key properties of [[(1S,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-(methanesulfonamido)cyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(1S,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-(methanesulfonamido)cyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 660.37 g/mol, XLogP of 1.32, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S,2R,3S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxy-2-(methanesulfonamido)cyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 153467335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).