[chloromethyl(chlorooxy)phosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C17H25Cl2F3N5O12P3S2 — CID 87942038

About [chloromethyl(chlorooxy)phosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[chloromethyl(chlorooxy)phosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 87942038) has the molecular formula C17H25Cl2F3N5O12P3S2 and a molecular weight of 776.37 g/mol. Its IUPAC name is [chloromethyl(chlorooxy)phosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [chloromethyl(chlorooxy)phosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 87942038
• Molecular Formula: C17H25Cl2F3N5O12P3S2
• Molecular Weight: 776.37 g/mol
• Exact Mass: 774.95
• IUPAC Name: [chloromethyl(chlorooxy)phosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(CCl)OCl)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-13-10-14(26-16(25-13)44-4-2-17(20,21)22)27(8-24-10)15-12(29)11(28)9(36-15)6-35-41(31,32)39-42(33,34)38-40(30,7-18)37-19/h8-9,11-12,15,28-29H,2-7H2,1H3,(H,31,32)(H,33,34)(H,23,25,26)/t9-,11-,12-,15-,40?/m1/s1
• InChIKey: NPZCPIDPZWELJO-CXOWLORTSA-N
• XLogP: 4.08
• TPSA: 233.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.37
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 [chloromethyl(chlorooxy)phosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [chloromethyl(chlorooxy)phosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 87942038) is [chloromethyl(chlorooxy)phosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [chloromethyl(chlorooxy)phosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [chloromethyl(chlorooxy)phosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(CCl)OCl)[C@@H](O)[C@H]1O.

What is the InChIKey of [chloromethyl(chlorooxy)phosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is NPZCPIDPZWELJO-CXOWLORTSA-N. The full InChI is InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-13-10-14(26-16(25-13)44-4-2-17(20,21)22)27(8-24-10)15-12(29)11(28)9(36-15)6-35-41(31,32)39-42(33,34)38-40(30,7-18)37-19/h8-9,11-12,15,28-29H,2-7H2,1H3,(H,31,32)(H,33,34)(H,23,25,26)/t9-,11-,12-,15-,40?/m1/s1.

What are the key properties of [chloromethyl(chlorooxy)phosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[chloromethyl(chlorooxy)phosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 776.37 g/mol, XLogP of 4.08, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [chloromethyl(chlorooxy)phosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 87942038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).