methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)-7,8-dihydropurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H37FN7O7P — CID 123731830

About methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)-7,8-dihydropurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)-7,8-dihydropurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123731830) has the molecular formula C26H37FN7O7P and a molecular weight of 609.60 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)-7,8-dihydropurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)-7,8-dihydropurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123731830
• Molecular Formula: C26H37FN7O7P
• Molecular Weight: 609.60 g/mol
• Exact Mass: 609.25
• IUPAC Name: methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)-7,8-dihydropurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](N2CNc3c(NC4CCCC4)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C26H37FN7O7P/c1-15(23(36)38-3)33-42(37,41-17-11-5-4-6-12-17)39-13-18-20(35)26(2,27)24(40-18)34-14-29-19-21(30-16-9-7-8-10-16)31-25(28)32-22(19)34/h4-6,11-12,15-16,18,20,24,29,35H,7-10,13-14H2,1-3H3,(H,33,37)(H3,28,30,31,32)/t15-,18+,20+,24+,26+,42?/m0/s1
• InChIKey: BZUIKVZWHDCNTO-JUMSPBSPSA-N
• XLogP: 2.77
• TPSA: 182.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.60
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)-7,8-dihydropurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)-7,8-dihydropurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123731830) is methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)-7,8-dihydropurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)-7,8-dihydropurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)-7,8-dihydropurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](N2CNc3c(NC4CCCC4)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)-7,8-dihydropurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is BZUIKVZWHDCNTO-JUMSPBSPSA-N. The full InChI is InChI=1S/C26H37FN7O7P/c1-15(23(36)38-3)33-42(37,41-17-11-5-4-6-12-17)39-13-18-20(35)26(2,27)24(40-18)34-14-29-19-21(30-16-9-7-8-10-16)31-25(28)32-22(19)34/h4-6,11-12,15-16,18,20,24,29,35H,7-10,13-14H2,1-3H3,(H,33,37)(H3,28,30,31,32)/t15-,18+,20+,24+,26+,42?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)-7,8-dihydropurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)-7,8-dihydropurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 609.60 g/mol, XLogP of 2.77, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopentylamino)-7,8-dihydropurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123731830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).