2-ethylbutyl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H34ClFN5O7P — CID 155742700

About 2-ethylbutyl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 155742700) has the molecular formula C26H34ClFN5O7P and a molecular weight of 614.01 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 155742700
• Molecular Formula: C26H34ClFN5O7P
• Molecular Weight: 614.01 g/mol
• Exact Mass: 613.19
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C26H34ClFN5O7P/c1-4-16(5-2)13-37-25(35)15(3)32-41(36,40-17-9-7-6-8-10-17)38-14-19-21(34)20(28)24(39-19)33-12-11-18-22(29)30-26(27)31-23(18)33/h6-12,15-16,19-21,24,34H,4-5,13-14H2,1-3H3,(H,32,36)(H2,29,30,31)/t15-,19+,20-,21+,24+,41?/m0/s1
• InChIKey: MXLLCUWXQSLTJE-KTRZHIFCSA-N
• XLogP: 4.42
• TPSA: 160.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.01
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
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 2-ethylbutyl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 155742700) is 2-ethylbutyl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is MXLLCUWXQSLTJE-KTRZHIFCSA-N. The full InChI is InChI=1S/C26H34ClFN5O7P/c1-4-16(5-2)13-37-25(35)15(3)32-41(36,40-17-9-7-6-8-10-17)38-14-19-21(34)20(28)24(39-19)33-12-11-18-22(29)30-26(27)31-23(18)33/h6-12,15-16,19-21,24,34H,4-5,13-14H2,1-3H3,(H,32,36)(H2,29,30,31)/t15-,19+,20-,21+,24+,41?/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 614.01 g/mol, XLogP of 4.42, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 155742700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).