[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid

C17H25Cl2F3N5O13P3S — CID 10533573

About [dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid

[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid (PubChem CID 10533573) has the molecular formula C17H25Cl2F3N5O13P3S and a molecular weight of 760.30 g/mol. Its IUPAC name is [dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid.

Molecular Properties

• Compound Name: [dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
• PubChem CID: 10533573
• Molecular Formula: C17H25Cl2F3N5O13P3S
• Molecular Weight: 760.30 g/mol
• Exact Mass: 758.97
• IUPAC Name: [dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
• SMILES: COCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H25Cl2F3N5O13P3S/c1-37-4-3-23-12-9-13(26-15(25-12)44-5-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(39-14)6-38-43(35,36)40-42(33,34)17(18,19)41(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1
• InChIKey: RNOYIBWKKFGGTB-IDTAVKCVSA-N
• XLogP: 2.13
• TPSA: 265.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.30
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid?

The IUPAC name of [dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid (CID 10533573) is [dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid.

What is the SMILES notation for [dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid?

The canonical SMILES for [dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid is COCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid?

The InChIKey is RNOYIBWKKFGGTB-IDTAVKCVSA-N. The full InChI is InChI=1S/C17H25Cl2F3N5O13P3S/c1-37-4-3-23-12-9-13(26-15(25-12)44-5-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(39-14)6-38-43(35,36)40-42(33,34)17(18,19)41(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1.

What are the key properties of [dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid?

[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid has a molecular weight of 760.30 g/mol, XLogP of 2.13, 15 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 10533573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).