[[(2R,3R,5R)-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyloxolan-3-yl]oxy-[[(2R,3R,5R)-5-(4,5-dimethyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylmethyl acetate

C35H42Cl2N7O11PS — CID 90249581

About [[(2R,3R,5R)-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyloxolan-3-yl]oxy-[[(2R,3R,5R)-5-(4,5-dimethyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylmethyl acetate

[[(2R,3R,5R)-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyloxolan-3-yl]oxy-[[(2R,3R,5R)-5-(4,5-dimethyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylmethyl acetate (PubChem CID 90249581) has the molecular formula C35H42Cl2N7O11PS and a molecular weight of 870.71 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyloxolan-3-yl]oxy-[[(2R,3R,5R)-5-(4,5-dimethyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylmethyl acetate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyloxolan-3-yl]oxy-[[(2R,3R,5R)-5-(4,5-dimethyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylmethyl acetate
• PubChem CID: 90249581
• Molecular Formula: C35H42Cl2N7O11PS
• Molecular Weight: 870.71 g/mol
• Exact Mass: 869.18
• IUPAC Name: [[(2R,3R,5R)-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyloxolan-3-yl]oxy-[[(2R,3R,5R)-5-(4,5-dimethyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylmethyl acetate
• SMILES: CC[C@H]1O[C@@H](n2cnc3c(Oc4cc(Cl)ccc4Cl)nc(NC(=O)C(C)C)nc32)C[C@H]1OP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(C)nc2=O)C[C@H]1O)SCOC(C)=O
• InChI: InChI=1S/C35H42Cl2N7O11PS/c1-7-24-26(55-56(49,57-16-50-20(6)45)51-14-27-23(46)11-28(53-27)43-13-18(4)19(5)39-35(43)48)12-29(52-24)44-15-38-30-31(44)40-34(41-32(47)17(2)3)42-33(30)54-25-10-21(36)8-9-22(25)37/h8-10,13,15,17,23-24,26-29,46H,7,11-12,14,16H2,1-6H3,(H,40,41,42,47)/t23-,24-,26-,27-,28-,29-,56?/m1/s1
• InChIKey: YKLHZBZLGDFREA-SMXDQTFWSA-N
• XLogP: 6.50
• TPSA: 217.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.71
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyloxolan-3-yl]oxy-[[(2R,3R,5R)-5-(4,5-dimethyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylmethyl acetate?

The IUPAC name of [[(2R,3R,5R)-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyloxolan-3-yl]oxy-[[(2R,3R,5R)-5-(4,5-dimethyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylmethyl acetate (CID 90249581) is [[(2R,3R,5R)-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyloxolan-3-yl]oxy-[[(2R,3R,5R)-5-(4,5-dimethyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylmethyl acetate.

What is the SMILES notation for [[(2R,3R,5R)-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyloxolan-3-yl]oxy-[[(2R,3R,5R)-5-(4,5-dimethyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylmethyl acetate?

The canonical SMILES for [[(2R,3R,5R)-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyloxolan-3-yl]oxy-[[(2R,3R,5R)-5-(4,5-dimethyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylmethyl acetate is CC[C@H]1O[C@@H](n2cnc3c(Oc4cc(Cl)ccc4Cl)nc(NC(=O)C(C)C)nc32)C[C@H]1OP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(C)nc2=O)C[C@H]1O)SCOC(C)=O.

What is the InChIKey of [[(2R,3R,5R)-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyloxolan-3-yl]oxy-[[(2R,3R,5R)-5-(4,5-dimethyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylmethyl acetate?

The InChIKey is YKLHZBZLGDFREA-SMXDQTFWSA-N. The full InChI is InChI=1S/C35H42Cl2N7O11PS/c1-7-24-26(55-56(49,57-16-50-20(6)45)51-14-27-23(46)11-28(53-27)43-13-18(4)19(5)39-35(43)48)12-29(52-24)44-15-38-30-31(44)40-34(41-32(47)17(2)3)42-33(30)54-25-10-21(36)8-9-22(25)37/h8-10,13,15,17,23-24,26-29,46H,7,11-12,14,16H2,1-6H3,(H,40,41,42,47)/t23-,24-,26-,27-,28-,29-,56?/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyloxolan-3-yl]oxy-[[(2R,3R,5R)-5-(4,5-dimethyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylmethyl acetate?

[[(2R,3R,5R)-5-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyloxolan-3-yl]oxy-[[(2R,3R,5R)-5-(4,5-dimethyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylmethyl acetate has a molecular weight of 870.71 g/mol, XLogP of 6.50, 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-[6-(2,5-dichlorophenoxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyloxolan-3-yl]oxy-[[(2R,3R,5R)-5-(4,5-dimethyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]sulfanylmethyl acetate is sourced from PubChem (CID 90249581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).