(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;methane;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate

C44H58ClF2N11O14P2 — CID 159539011

About (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;methane;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate

(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;methane;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate (PubChem CID 159539011) has the molecular formula C44H58ClF2N11O14P2 and a molecular weight of 1100.41 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;methane;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;methane;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate
• PubChem CID: 159539011
• Molecular Formula: C44H58ClF2N11O14P2
• Molecular Weight: 1100.41 g/mol
• Exact Mass: 1099.33
• IUPAC Name: (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;methane;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate
• SMILES: C.COC(=O)[C@H](C)CP(=O)(Cl)Oc1ccccc1.COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C21H26FN6O7P.C11H14ClO4P.C11H14FN5O3.CH4/c1-12(19(30)32-3)27-36(31,35-13-7-5-4-6-8-13)33-9-14-16(29)21(2,22)20(34-14)28-11-26-15-17(23)24-10-25-18(15)28;1-9(11(13)15-2)8-17(12,14)16-10-6-4-3-5-7-10;1-11(12)7(19)5(2-18)20-10(11)17-4-16-6-8(13)14-3-15-9(6)17;/h4-8,10-12,14,16,20,29H,9H2,1-3H3,(H,27,31)(H2,23,24,25);3-7,9H,8H2,1-2H3;3-5,7,10,18-19H,2H2,1H3,(H2,13,14,15);1H4/t12-,14+,16+,20+,21+,36?;9-,17?;5-,7-,10-,11-;/m011./s1
• InChIKey: MDYOGNXADGNWEB-DQWHQNDYSA-N
• XLogP: 5.08
• TPSA: 344.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1100.41
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;methane;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate?

The IUPAC name of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;methane;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate (CID 159539011) is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;methane;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate.

What is the SMILES notation for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;methane;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate?

The canonical SMILES for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;methane;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate is C.COC(=O)[C@H](C)CP(=O)(Cl)Oc1ccccc1.COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;methane;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate?

The InChIKey is MDYOGNXADGNWEB-DQWHQNDYSA-N. The full InChI is InChI=1S/C21H26FN6O7P.C11H14ClO4P.C11H14FN5O3.CH4/c1-12(19(30)32-3)27-36(31,35-13-7-5-4-6-8-13)33-9-14-16(29)21(2,22)20(34-14)28-11-26-15-17(23)24-10-25-18(15)28;1-9(11(13)15-2)8-17(12,14)16-10-6-4-3-5-7-10;1-11(12)7(19)5(2-18)20-10(11)17-4-16-6-8(13)14-3-15-9(6)17;/h4-8,10-12,14,16,20,29H,9H2,1-3H3,(H,27,31)(H2,23,24,25);3-7,9H,8H2,1-2H3;3-5,7,10,18-19H,2H2,1H3,(H2,13,14,15);1H4/t12-,14+,16+,20+,21+,36?;9-,17?;5-,7-,10-,11-;/m011./s1.

What are the key properties of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;methane;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate?

(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;methane;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate has a molecular weight of 1100.41 g/mol, XLogP of 5.08, 16 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;methane;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate is sourced from PubChem (CID 159539011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).