methyl (2S)-2-[[[(2R,3R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(6-piperidin-1-ylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

About methyl (2S)-2-[[[(2R,3R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(6-piperidin-1-ylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,3R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(6-piperidin-1-ylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 25097313) has the molecular formula C26H34FN6O7P and a molecular weight of 592.57 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(6-piperidin-1-ylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name	methyl (2S)-2-[[[(2R,3R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(6-piperidin-1-ylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID	25097313
Molecular Formula	C26H34FN6O7P
Molecular Weight	592.57 g/mol
Exact Mass	592.22
IUPAC Name	methyl (2S)-2-[[[(2R,3R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(6-piperidin-1-ylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILES	COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N4CCCCC4)ncnc32)C(C)(F)[C@@H]1O)Oc1ccccc1
InChI	InChI=1S/C26H34FN6O7P/c1-17(24(35)37-3)31-41(36,40-18-10-6-4-7-11-18)38-14-19-21(34)26(2,27)25(39-19)33-16-30-20-22(28-15-29-23(20)33)32-12-8-5-9-13-32/h4,6-7,10-11,15-17,19,21,25,34H,5,8-9,12-14H2,1-3H3,(H,31,36)/t17-,19+,21+,25+,26?,41?/m0/s1
InChIKey	UESDCTGEUBMHEE-HSOUTMMQSA-N
XLogP	3.16
TPSA	150.16 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.57
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,3R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(6-piperidin-1-ylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,3R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(6-piperidin-1-ylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 25097313) is methyl (2S)-2-[[[(2R,3R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(6-piperidin-1-ylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2R,3R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(6-piperidin-1-ylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2R,3R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(6-piperidin-1-ylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N4CCCCC4)ncnc32)C(C)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of methyl (2S)-2-[[[(2R,3R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(6-piperidin-1-ylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is UESDCTGEUBMHEE-HSOUTMMQSA-N. The full InChI is InChI=1S/C26H34FN6O7P/c1-17(24(35)37-3)31-41(36,40-18-10-6-4-7-11-18)38-14-19-21(34)26(2,27)25(39-19)33-16-30-20-22(28-15-29-23(20)33)32-12-8-5-9-13-32/h4,6-7,10-11,15-17,19,21,25,34H,5,8-9,12-14H2,1-3H3,(H,31,36)/t17-,19+,21+,25+,26?,41?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2R,3R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(6-piperidin-1-ylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2R,3R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(6-piperidin-1-ylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 592.57 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,3R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(6-piperidin-1-ylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 25097313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).