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

C20H24Cl2N6O9P2 — CID 142470789

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

[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 142470789) has the molecular formula C20H24Cl2N6O9P2 and a molecular weight of 625.30 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 142470789
• Molecular Formula: C20H24Cl2N6O9P2
• Molecular Weight: 625.30 g/mol
• Exact Mass: 624.05
• IUPAC Name: [[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@]1(O)C1CC1
• InChI: InChI=1S/C20H24Cl2N6O9P2/c21-12-4-2-1-3-10(12)7-23-16-14-17(25-19(22)24-16)28(27-26-14)18-15(29)20(30,11-5-6-11)13(37-18)8-36-39(34,35)9-38(31,32)33/h1-4,11,13,15,18,29-30H,5-9H2,(H,34,35)(H,23,24,25)(H2,31,32,33)/t13-,15+,18-,20-/m1/s1
• InChIKey: OHEDBVDYWLNCEA-UHWHQUHESA-N
• XLogP: 1.88
• TPSA: 222.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.30
LogP ≤ 5	1.88
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 [[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 142470789) is [[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@]1(O)C1CC1.

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

The InChIKey is OHEDBVDYWLNCEA-UHWHQUHESA-N. The full InChI is InChI=1S/C20H24Cl2N6O9P2/c21-12-4-2-1-3-10(12)7-23-16-14-17(25-19(22)24-16)28(27-26-14)18-15(29)20(30,11-5-6-11)13(37-18)8-36-39(34,35)9-38(31,32)33/h1-4,11,13,15,18,29-30H,5-9H2,(H,34,35)(H,23,24,25)(H2,31,32,33)/t13-,15+,18-,20-/m1/s1.

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

[[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 625.30 g/mol, XLogP of 1.88, 10 rotatable bonds, 6 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-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 142470789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).