[1-chloro-1-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfinylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl]propyl]phosphonic acid

C19H30ClF3N5O12P3S2 — CID 163706893

About [1-chloro-1-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfinylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl]propyl]phosphonic acid

[1-chloro-1-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfinylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl]propyl]phosphonic acid (PubChem CID 163706893) has the molecular formula C19H30ClF3N5O12P3S2 and a molecular weight of 769.97 g/mol. Its IUPAC name is [1-chloro-1-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfinylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl]propyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-chloro-1-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfinylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl]propyl]phosphonic acid
• PubChem CID: 163706893
• Molecular Formula: C19H30ClF3N5O12P3S2
• Molecular Weight: 769.97 g/mol
• Exact Mass: 769.02
• IUPAC Name: [1-chloro-1-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfinylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl]propyl]phosphonic acid
• SMILES: CCC(Cl)(P(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCCS(C)=O)nc(SCCC(F)(F)F)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C19H30ClF3N5O12P3S2/c1-3-18(20,42(32,33)34)41(31)40-43(35,36)38-8-10-12(29)13(30)16(39-10)28-9-25-11-14(24-5-7-45(2)37)26-17(27-15(11)28)44-6-4-19(21,22)23/h9-10,12-13,16,29-31H,3-8H2,1-2H3,(H,35,36)(H,24,26,27)(H2,32,33,34)/t10-,12-,13-,16-,18?,41?,45?/m1/s1
• InChIKey: KFVQFNBOQQFPDH-AKFPPFLESA-N
• XLogP: 2.20
• TPSA: 255.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.97
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-chloro-1-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfinylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl]propyl]phosphonic acid?

The IUPAC name of [1-chloro-1-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfinylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl]propyl]phosphonic acid (CID 163706893) is [1-chloro-1-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfinylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl]propyl]phosphonic acid.

What is the SMILES notation for [1-chloro-1-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfinylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl]propyl]phosphonic acid?

The canonical SMILES for [1-chloro-1-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfinylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl]propyl]phosphonic acid is CCC(Cl)(P(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCCS(C)=O)nc(SCCC(F)(F)F)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [1-chloro-1-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfinylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl]propyl]phosphonic acid?

The InChIKey is KFVQFNBOQQFPDH-AKFPPFLESA-N. The full InChI is InChI=1S/C19H30ClF3N5O12P3S2/c1-3-18(20,42(32,33)34)41(31)40-43(35,36)38-8-10-12(29)13(30)16(39-10)28-9-25-11-14(24-5-7-45(2)37)26-17(27-15(11)28)44-6-4-19(21,22)23/h9-10,12-13,16,29-31H,3-8H2,1-2H3,(H,35,36)(H,24,26,27)(H2,32,33,34)/t10-,12-,13-,16-,18?,41?,45?/m1/s1.

What are the key properties of [1-chloro-1-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfinylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl]propyl]phosphonic acid?

[1-chloro-1-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfinylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl]propyl]phosphonic acid has a molecular weight of 769.97 g/mol, XLogP of 2.20, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-chloro-1-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfinylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl]propyl]phosphonic acid is sourced from PubChem (CID 163706893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).