(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C51H69Cl2F3N17O13P — CID 159386195

About (2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 159386195) has the molecular formula C51H69Cl2F3N17O13P and a molecular weight of 1287.09 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 159386195
• Molecular Formula: C51H69Cl2F3N17O13P
• Molecular Weight: 1287.09 g/mol
• Exact Mass: 1285.43
• IUPAC Name: (2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](n2cnc3c(N(C)C)nc(Cl)nc32)[C@H](F)[C@@H]1O)Oc1ccccc1.CN(C)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@](C)(CO)[C@@H](O)[C@H]1F.CN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@](C)(CO)[C@@H](O)[C@H]1F
• InChI: InChI=1S/C25H33ClFN6O7P.C13H17ClFN5O3.C13H19FN6O3/c1-14(2)38-23(35)15(3)31-41(36,40-16-10-8-7-9-11-16)37-12-25(4)19(34)17(27)22(39-25)33-13-28-18-20(32(5)6)29-24(26)30-21(18)33;1-13(4-21)8(22)6(15)11(23-13)20-5-16-7-9(19(2)3)17-12(14)18-10(7)20;1-13(4-21)8(22)6(14)11(23-13)20-5-16-7-9(19(2)3)17-12(15)18-10(7)20/h7-11,13-15,17,19,22,34H,12H2,1-6H3,(H,31,36);5-6,8,11,21-22H,4H2,1-3H3;5-6,8,11,21-22H,4H2,1-3H3,(H2,15,17,18)/t15-,17+,19-,22+,25+,41-;2*6-,8+,11-,13-/m011/s1
• InChIKey: LLNGDULJWUCOMP-ZKCPUPOXSA-N
• XLogP: 3.64
• TPSA: 369.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.09
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

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-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of (2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 159386195) is (2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for (2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for (2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(C)O[C@@H](n2cnc3c(N(C)C)nc(Cl)nc32)[C@H](F)[C@@H]1O)Oc1ccccc1.CN(C)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@](C)(CO)[C@@H](O)[C@H]1F.CN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@](C)(CO)[C@@H](O)[C@H]1F.

What is the InChIKey of (2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is LLNGDULJWUCOMP-ZKCPUPOXSA-N. The full InChI is InChI=1S/C25H33ClFN6O7P.C13H17ClFN5O3.C13H19FN6O3/c1-14(2)38-23(35)15(3)31-41(36,40-16-10-8-7-9-11-16)37-12-25(4)19(34)17(27)22(39-25)33-13-28-18-20(32(5)6)29-24(26)30-21(18)33;1-13(4-21)8(22)6(15)11(23-13)20-5-16-7-9(19(2)3)17-12(14)18-10(7)20;1-13(4-21)8(22)6(14)11(23-13)20-5-16-7-9(19(2)3)17-12(15)18-10(7)20/h7-11,13-15,17,19,22,34H,12H2,1-6H3,(H,31,36);5-6,8,11,21-22H,4H2,1-3H3;5-6,8,11,21-22H,4H2,1-3H3,(H2,15,17,18)/t15-,17+,19-,22+,25+,41-;2*6-,8+,11-,13-/m011/s1.

What are the key properties of (2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1287.09 g/mol, XLogP of 3.64, 17 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-chloro-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 159386195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).