[[(2R,3S,4R,5S)-5-[2-chloro-4-(3,3-difluoropyrrolidin-1-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C15H20ClF2N5O9P2 — CID 155228178

About [[(2R,3S,4R,5S)-5-[2-chloro-4-(3,3-difluoropyrrolidin-1-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5S)-5-[2-chloro-4-(3,3-difluoropyrrolidin-1-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155228178) has the molecular formula C15H20ClF2N5O9P2 and a molecular weight of 549.75 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-5-[2-chloro-4-(3,3-difluoropyrrolidin-1-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5S)-5-[2-chloro-4-(3,3-difluoropyrrolidin-1-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 155228178
• Molecular Formula: C15H20ClF2N5O9P2
• Molecular Weight: 549.75 g/mol
• Exact Mass: 549.04
• IUPAC Name: [[(2R,3S,4R,5S)-5-[2-chloro-4-(3,3-difluoropyrrolidin-1-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](c2cnc3c(N4CCC(F)(F)C4)nc(Cl)nn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C15H20ClF2N5O9P2/c16-14-20-13(22-2-1-15(17,18)5-22)12-19-3-7(23(12)21-14)11-10(25)9(24)8(32-11)4-31-34(29,30)6-33(26,27)28/h3,8-11,24-25H,1-2,4-6H2,(H,29,30)(H2,26,27,28)/t8-,9-,10-,11+/m1/s1
• InChIKey: QRLCOWRFPNBPKW-DBIOUOCHSA-N
• XLogP: 0.12
• TPSA: 200.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.75
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5S)-5-[2-chloro-4-(3,3-difluoropyrrolidin-1-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5S)-5-[2-chloro-4-(3,3-difluoropyrrolidin-1-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 155228178) is [[(2R,3S,4R,5S)-5-[2-chloro-4-(3,3-difluoropyrrolidin-1-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3S,4R,5S)-5-[2-chloro-4-(3,3-difluoropyrrolidin-1-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5S)-5-[2-chloro-4-(3,3-difluoropyrrolidin-1-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](c2cnc3c(N4CCC(F)(F)C4)nc(Cl)nn23)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5S)-5-[2-chloro-4-(3,3-difluoropyrrolidin-1-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is QRLCOWRFPNBPKW-DBIOUOCHSA-N. The full InChI is InChI=1S/C15H20ClF2N5O9P2/c16-14-20-13(22-2-1-15(17,18)5-22)12-19-3-7(23(12)21-14)11-10(25)9(24)8(32-11)4-31-34(29,30)6-33(26,27)28/h3,8-11,24-25H,1-2,4-6H2,(H,29,30)(H2,26,27,28)/t8-,9-,10-,11+/m1/s1.

What are the key properties of [[(2R,3S,4R,5S)-5-[2-chloro-4-(3,3-difluoropyrrolidin-1-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3S,4R,5S)-5-[2-chloro-4-(3,3-difluoropyrrolidin-1-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 549.75 g/mol, XLogP of 0.12, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5S)-5-[2-chloro-4-(3,3-difluoropyrrolidin-1-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155228178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).