[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(2S)-1-(2-fluorophenyl)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C21H26ClFN4O9P2 — CID 155657036

About [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(2S)-1-(2-fluorophenyl)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(2S)-1-(2-fluorophenyl)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155657036) has the molecular formula C21H26ClFN4O9P2 and a molecular weight of 594.86 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(2S)-1-(2-fluorophenyl)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(2S)-1-(2-fluorophenyl)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 155657036
• Molecular Formula: C21H26ClFN4O9P2
• Molecular Weight: 594.86 g/mol
• Exact Mass: 594.08
• IUPAC Name: [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(2S)-1-(2-fluorophenyl)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: C[C@@H](Cc1ccccc1F)Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H26ClFN4O9P2/c1-11(8-12-4-2-3-5-14(12)23)24-18-13-6-7-27(19(13)26-21(22)25-18)20-17(29)16(28)15(36-20)9-35-38(33,34)10-37(30,31)32/h2-7,11,15-17,20,28-29H,8-10H2,1H3,(H,33,34)(H,24,25,26)(H2,30,31,32)/t11-,15+,16+,17+,20+/m0/s1
• InChIKey: QHMLOBDPSSNAMF-WMKSTLHKSA-N
• XLogP: 2.22
• TPSA: 196.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.86
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[2-chloro-4-[[(2S)-1-(2-fluorophenyl)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(2S)-1-(2-fluorophenyl)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 155657036) is [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(2S)-1-(2-fluorophenyl)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(2S)-1-(2-fluorophenyl)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(2S)-1-(2-fluorophenyl)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is C[C@@H](Cc1ccccc1F)Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(2S)-1-(2-fluorophenyl)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is QHMLOBDPSSNAMF-WMKSTLHKSA-N. The full InChI is InChI=1S/C21H26ClFN4O9P2/c1-11(8-12-4-2-3-5-14(12)23)24-18-13-6-7-27(19(13)26-21(22)25-18)20-17(29)16(28)15(36-20)9-35-38(33,34)10-37(30,31)32/h2-7,11,15-17,20,28-29H,8-10H2,1H3,(H,33,34)(H,24,25,26)(H2,30,31,32)/t11-,15+,16+,17+,20+/m0/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(2S)-1-(2-fluorophenyl)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3S,4R,5R)-5-[2-chloro-4-[[(2S)-1-(2-fluorophenyl)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 594.86 g/mol, XLogP of 2.22, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[2-chloro-4-[[(2S)-1-(2-fluorophenyl)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155657036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).