[[[(2R,3R,5R)-5-[4-[(E)-dimethylaminomethylideneamino]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C21H25F3N6O13P3S2-3 — CID 169026179

About [[[(2R,3R,5R)-5-[4-[(E)-dimethylaminomethylideneamino]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

[[[(2R,3R,5R)-5-[4-[(E)-dimethylaminomethylideneamino]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 169026179) has the molecular formula C21H25F3N6O13P3S2-3 and a molecular weight of 783.51 g/mol. Its IUPAC name is [[[(2R,3R,5R)-5-[4-[(E)-dimethylaminomethylideneamino]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[[(2R,3R,5R)-5-[4-[(E)-dimethylaminomethylideneamino]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• PubChem CID: 169026179
• Molecular Formula: C21H25F3N6O13P3S2-3
• Molecular Weight: 783.51 g/mol
• Exact Mass: 783.01
• IUPAC Name: [[[(2R,3R,5R)-5-[4-[(E)-dimethylaminomethylideneamino]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• SMILES: CSSCO[C@@H]1C[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c3c(/N=C/N(C)C)ncnc32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O
• InChI: InChI=1S/C21H28F3N6O13P3S2/c1-29(2)11-28-18-17-13(5-4-6-25-20(31)21(22,23)24)8-30(19(17)27-10-26-18)16-7-14(39-12-48-47-3)15(41-16)9-40-45(35,36)43-46(37,38)42-44(32,33)34/h8,10-11,14-16H,6-7,9,12H2,1-3H3,(H,25,31)(H,35,36)(H,37,38)(H2,32,33,34)/p-3/b28-11+/t14-,15-,16-/m1/s1
• InChIKey: XLUHIFGRFHLMAC-QTDIVPKXSA-K
• XLogP: 0.77
• TPSA: 262.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.51
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3R,5R)-5-[4-[(E)-dimethylaminomethylideneamino]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The IUPAC name of [[[(2R,3R,5R)-5-[4-[(E)-dimethylaminomethylideneamino]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 169026179) is [[[(2R,3R,5R)-5-[4-[(E)-dimethylaminomethylideneamino]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

What is the SMILES notation for [[[(2R,3R,5R)-5-[4-[(E)-dimethylaminomethylideneamino]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The canonical SMILES for [[[(2R,3R,5R)-5-[4-[(E)-dimethylaminomethylideneamino]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is CSSCO[C@@H]1C[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c3c(/N=C/N(C)C)ncnc32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O.

What is the InChIKey of [[[(2R,3R,5R)-5-[4-[(E)-dimethylaminomethylideneamino]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The InChIKey is XLUHIFGRFHLMAC-QTDIVPKXSA-K. The full InChI is InChI=1S/C21H28F3N6O13P3S2/c1-29(2)11-28-18-17-13(5-4-6-25-20(31)21(22,23)24)8-30(19(17)27-10-26-18)16-7-14(39-12-48-47-3)15(41-16)9-40-45(35,36)43-46(37,38)42-44(32,33)34/h8,10-11,14-16H,6-7,9,12H2,1-3H3,(H,25,31)(H,35,36)(H,37,38)(H2,32,33,34)/p-3/b28-11+/t14-,15-,16-/m1/s1.

What are the key properties of [[[(2R,3R,5R)-5-[4-[(E)-dimethylaminomethylideneamino]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

[[[(2R,3R,5R)-5-[4-[(E)-dimethylaminomethylideneamino]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 783.51 g/mol, XLogP of 0.77, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,3R,5R)-5-[4-[(E)-dimethylaminomethylideneamino]-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 169026179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).