[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(cyclopropylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C15H21ClN6O9P2 — CID 170782235

About [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(cyclopropylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(cyclopropylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 170782235) has the molecular formula C15H21ClN6O9P2 and a molecular weight of 526.77 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(cyclopropylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(cyclopropylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 170782235
• Molecular Formula: C15H21ClN6O9P2
• Molecular Weight: 526.77 g/mol
• Exact Mass: 526.05
• IUPAC Name: [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(cyclopropylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(N/N=C/C4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C15H21ClN6O9P2/c16-15-19-12(21-17-3-7-1-2-7)8-4-18-22(13(8)20-15)14-11(24)10(23)9(31-14)5-30-33(28,29)6-32(25,26)27/h3-4,7,9-11,14,23-24H,1-2,5-6H2,(H,28,29)(H,19,20,21)(H2,25,26,27)/b17-3+/t9-,10-,11-,14-/m1/s1
• InChIKey: MGKOPVBQWRYMIK-PLLMJTPDSA-N
• XLogP: 0.24
• TPSA: 221.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	526.77
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(cyclopropylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(cyclopropylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 170782235) is [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(cyclopropylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(cyclopropylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(cyclopropylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(N/N=C/C4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(cyclopropylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is MGKOPVBQWRYMIK-PLLMJTPDSA-N. The full InChI is InChI=1S/C15H21ClN6O9P2/c16-15-19-12(21-17-3-7-1-2-7)8-4-18-22(13(8)20-15)14-11(24)10(23)9(31-14)5-30-33(28,29)6-32(25,26)27/h3-4,7,9-11,14,23-24H,1-2,5-6H2,(H,28,29)(H,19,20,21)(H2,25,26,27)/b17-3+/t9-,10-,11-,14-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(cyclopropylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(cyclopropylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 526.77 g/mol, XLogP of 0.24, 9 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-[6-chloro-4-[(2E)-2-(cyclopropylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 170782235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).