benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;3-ethylpentane

C33H44ClFN6O10P2 — CID 160806535

About benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;3-ethylpentane

benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;3-ethylpentane (PubChem CID 160806535) has the molecular formula C33H44ClFN6O10P2 and a molecular weight of 801.15 g/mol. Its IUPAC name is benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;3-ethylpentane.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;3-ethylpentane
• PubChem CID: 160806535
• Molecular Formula: C33H44ClFN6O10P2
• Molecular Weight: 801.15 g/mol
• Exact Mass: 800.23
• IUPAC Name: benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;3-ethylpentane
• SMILES: CCC(CC)CC.C[C@H](NP(=O)(Oc1ccccc1)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](F)C1O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H28ClFN6O10P2.C7H16/c1-15(25(36)40-12-16-8-4-2-5-9-16)33-45(37,43-17-10-6-3-7-11-17)44-46(38,39)41-13-18-21(35)19(28)24(42-18)34-14-30-20-22(29)31-26(27)32-23(20)34;1-4-7(5-2)6-3/h2-11,14-15,18-19,21,24,35H,12-13H2,1H3,(H,33,37)(H,38,39)(H2,29,31,32);7H,4-6H2,1-3H3/t15-,18+,19+,21?,24+,45?;/m0./s1
• InChIKey: SDTMGZPUMZHOMW-JZXZXPKDSA-N
• XLogP: 6.53
• TPSA: 219.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.15
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;3-ethylpentane?

The IUPAC name of benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;3-ethylpentane (CID 160806535) is benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;3-ethylpentane.

What is the SMILES notation for benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;3-ethylpentane?

The canonical SMILES for benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;3-ethylpentane is CCC(CC)CC.C[C@H](NP(=O)(Oc1ccccc1)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](F)C1O)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;3-ethylpentane?

The InChIKey is SDTMGZPUMZHOMW-JZXZXPKDSA-N. The full InChI is InChI=1S/C26H28ClFN6O10P2.C7H16/c1-15(25(36)40-12-16-8-4-2-5-9-16)33-45(37,43-17-10-6-3-7-11-17)44-46(38,39)41-13-18-21(35)19(28)24(42-18)34-14-30-20-22(29)31-26(27)32-23(20)34;1-4-7(5-2)6-3/h2-11,14-15,18-19,21,24,35H,12-13H2,1H3,(H,33,37)(H,38,39)(H2,29,31,32);7H,4-6H2,1-3H3/t15-,18+,19+,21?,24+,45?;/m0./s1.

What are the key properties of benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;3-ethylpentane?

benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;3-ethylpentane has a molecular weight of 801.15 g/mol, XLogP of 6.53, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-phenoxyphosphoryl]amino]propanoate;3-ethylpentane is sourced from PubChem (CID 160806535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).